tert-butyl 6-(2-cyano-2-methylpropyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol;methane;(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate

C228H395F66NO23 — CID 161276864

IUPACtert-butyl 6-(2-cyano-2-methylpropyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol;methane;(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC1C2CC(C1CC(C)(C(=O)OC1(C)C3CC4CC(C3)CC1C4)C(F)(F)F)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2.CC1C2CC(C1CC(C)(C)C#N)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2.CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1CC(C)(C(=O)OC(C)(C)C)C(F)(F)F.CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1CC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F.CC1C2CC(CC2CC(C)(C(F)(F)F)C(F)(F)F)C1C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2.CC1C2CC(CC2CC(O)(C(F)(F)F)C(F)(F)F)C1C1C(C)C2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2.CCOCOC(CC1CC2CC1C(C)C2C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)(C(F)(F)F)C(F)(F)F.COC(=O)C(C)(CC1C(C)C2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2)C(F)(F)F
InChIInChI=1S/C30H42F6O4.C28H37F9O3.C27H36F12O3.C26H35F9O3.C25H32F12O.C21H29F9O3.C20H28F6O4.C19H28F3NO2.32CH4/c1-15-18-12-22(28(13-18,30(34,35)36)24(38)39-25(2,3)4)21(15)14-26(5,29(31,32)33)23(37)40-27(6)19-8-16-7-17(10-19)11-20(27)9-16;1-13-16-9-17(11-25(39,27(32,33)34)28(35,36)37)20(10-16)21(13)12-23(2,26(29,30)31)22(38)40-24(3)18-5-14-4-15(7-18)8-19(24)6-14;1-4-41-11-42-23(26(34,35)36,27(37,38)39)10-17-6-15-8-18(17)13(3)20(15)21-12(2)14-5-16(19(21)7-14)9-22(40,24(28,29)30)25(31,32)33;1-11-14-8-17(22(9-14,24(27,28)29)20(36)38-21(3,4)5)19(11)18-12(2)16-7-13(18)6-15(16)10-23(37,25(30,31)32)26(33,34)35;1-10-12-4-15(9-21(38,24(32,33)34)25(35,36)37)17(6-12)19(10)18-11(2)16-7-13(18)5-14(16)8-20(3,22(26,27)28)23(29,30)31;1-10-11-6-12(8-18(32,20(25,26)27)21(28,29)30)13(7-11)14(10)9-17(5,19(22,23)24)15(31)33-16(2,3)4;1-10-11-7-13(12(10)9-17(5,14(27)29-6)19(21,22)23)18(8-11,20(24,25)26)15(28)30-16(2,3)4;1-11-12-7-14(13(11)9-17(5,6)10-23)18(8-12,19(20,21)22)15(24)25-16(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h15-22H,7-14H2,1-6H3;13-21,39H,4-12H2,1-3H3;12-21,40H,4-11H2,1-3H3;11-19,37H,6-10H2,1-5H3;10-19,38H,4-9H2,1-3H3;10-14,32H,6-9H2,1-5H3;10-13H,7-9H2,1-6H3;11-14H,7-9H2,1-6H3;32*1H4
InChIKeyVENZAVIAGKXUNF-UHFFFAOYSA-N
MW4772.52 g/mol
LogP77.15
Rot. Bonds41

About tert-butyl 6-(2-cyano-2-methylpropyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol;methane;(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate

tert-butyl 6-(2-cyano-2-methylpropyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol;methane;(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate (PubChem CID 161276864) has the molecular formula C228H395F66NO23 and a molecular weight of 4772.52 g/mol. Its IUPAC name is tert-butyl 6-(2-cyano-2-methylpropyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol;methane;(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate.

Molecular Properties

Compound Nametert-butyl 6-(2-cyano-2-methylpropyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol;methane;(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate
PubChem CID161276864
Molecular FormulaC228H395F66NO23
Molecular Weight4772.52 g/mol
Exact Mass4769.87
IUPAC Nametert-butyl 6-(2-cyano-2-methylpropyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol;methane;(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC1C2CC(C1CC(C)(C(=O)OC1(C)C3CC4CC(C3)CC1C4)C(F)(F)F)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2.CC1C2CC(C1CC(C)(C)C#N)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2.CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1CC(C)(C(=O)OC(C)(C)C)C(F)(F)F.CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1CC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F.CC1C2CC(CC2CC(C)(C(F)(F)F)C(F)(F)F)C1C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2.CC1C2CC(CC2CC(O)(C(F)(F)F)C(F)(F)F)C1C1C(C)C2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2.CCOCOC(CC1CC2CC1C(C)C2C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)(C(F)(F)F)C(F)(F)F.COC(=O)C(C)(CC1C(C)C2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2)C(F)(F)F
InChIInChI=1S/C30H42F6O4.C28H37F9O3.C27H36F12O3.C26H35F9O3.C25H32F12O.C21H29F9O3.C20H28F6O4.C19H28F3NO2.32CH4/c1-15-18-12-22(28(13-18,30(34,35)36)24(38)39-25(2,3)4)21(15)14-26(5,29(31,32)33)23(37)40-27(6)19-8-16-7-17(10-19)11-20(27)9-16;1-13-16-9-17(11-25(39,27(32,33)34)28(35,36)37)20(10-16)21(13)12-23(2,26(29,30)31)22(38)40-24(3)18-5-14-4-15(7-18)8-19(24)6-14;1-4-41-11-42-23(26(34,35)36,27(37,38)39)10-17-6-15-8-18(17)13(3)20(15)21-12(2)14-5-16(19(21)7-14)9-22(40,24(28,29)30)25(31,32)33;1-11-14-8-17(22(9-14,24(27,28)29)20(36)38-21(3,4)5)19(11)18-12(2)16-7-13(18)6-15(16)10-23(37,25(30,31)32)26(33,34)35;1-10-12-4-15(9-21(38,24(32,33)34)25(35,36)37)17(6-12)19(10)18-11(2)16-7-13(18)5-14(16)8-20(3,22(26,27)28)23(29,30)31;1-10-11-6-12(8-18(32,20(25,26)27)21(28,29)30)13(7-11)14(10)9-17(5,19(22,23)24)15(31)33-16(2,3)4;1-10-11-7-13(12(10)9-17(5,14(27)29-6)19(21,22)23)18(8-11,20(24,25)26)15(28)30-16(2,3)4;1-11-12-7-14(13(11)9-17(5,6)10-23)18(8-12,19(20,21)22)15(24)25-16(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h15-22H,7-14H2,1-6H3;13-21,39H,4-12H2,1-3H3;12-21,40H,4-11H2,1-3H3;11-19,37H,6-10H2,1-5H3;10-19,38H,4-9H2,1-3H3;10-14,32H,6-9H2,1-5H3;10-13H,7-9H2,1-6H3;11-14H,7-9H2,1-6H3;32*1H4
InChIKeyVENZAVIAGKXUNF-UHFFFAOYSA-N
XLogP77.15
TPSA353.80 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds41
Heavy Atoms318
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004772.52
LogP ≤ 577.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Analyze tert-butyl 6-(2-cyano-2-methylpropyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol;methane;(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate with MolForge

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What is the IUPAC name of tert-butyl 6-(2-cyano-2-methylpropyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol;methane;(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate?
The IUPAC name of tert-butyl 6-(2-cyano-2-methylpropyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol;methane;(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate (CID 161276864) is tert-butyl 6-(2-cyano-2-methylpropyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol;methane;(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate.
What is the SMILES notation for tert-butyl 6-(2-cyano-2-methylpropyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol;methane;(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate?
The canonical SMILES for tert-butyl 6-(2-cyano-2-methylpropyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol;methane;(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC1C2CC(C1CC(C)(C(=O)OC1(C)C3CC4CC(C3)CC1C4)C(F)(F)F)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2.CC1C2CC(C1CC(C)(C)C#N)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2.CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1CC(C)(C(=O)OC(C)(C)C)C(F)(F)F.CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1CC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F.CC1C2CC(CC2CC(C)(C(F)(F)F)C(F)(F)F)C1C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2.CC1C2CC(CC2CC(O)(C(F)(F)F)C(F)(F)F)C1C1C(C)C2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2.CCOCOC(CC1CC2CC1C(C)C2C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)(C(F)(F)F)C(F)(F)F.COC(=O)C(C)(CC1C(C)C2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2)C(F)(F)F.
What is the InChIKey of tert-butyl 6-(2-cyano-2-methylpropyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol;methane;(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate?
The InChIKey is VENZAVIAGKXUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F6O4.C28H37F9O3.C27H36F12O3.C26H35F9O3.C25H32F12O.C21H29F9O3.C20H28F6O4.C19H28F3NO2.32CH4/c1-15-18-12-22(28(13-18,30(34,35)36)24(38)39-25(2,3)4)21(15)14-26(5,29(31,32)33)23(37)40-27(6)19-8-16-7-17(10-19)11-20(27)9-16;1-13-16-9-17(11-25(39,27(32,33)34)28(35,36)37)20(10-16)21(13)12-23(2,26(29,30)31)22(38)40-24(3)18-5-14-4-15(7-18)8-19(24)6-14;1-4-41-11-42-23(26(34,35)36,27(37,38)39)10-17-6-15-8-18(17)13(3)20(15)21-12(2)14-5-16(19(21)7-14)9-22(40,24(28,29)30)25(31,32)33;1-11-14-8-17(22(9-14,24(27,28)29)20(36)38-21(3,4)5)19(11)18-12(2)16-7-13(18)6-15(16)10-23(37,25(30,31)32)26(33,34)35;1-10-12-4-15(9-21(38,24(32,33)34)25(35,36)37)17(6-12)19(10)18-11(2)16-7-13(18)5-14(16)8-20(3,22(26,27)28)23(29,30)31;1-10-11-6-12(8-18(32,20(25,26)27)21(28,29)30)13(7-11)14(10)9-17(5,19(22,23)24)15(31)33-16(2,3)4;1-10-11-7-13(12(10)9-17(5,14(27)29-6)19(21,22)23)18(8-11,20(24,25)26)15(28)30-16(2,3)4;1-11-12-7-14(13(11)9-17(5,6)10-23)18(8-12,19(20,21)22)15(24)25-16(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h15-22H,7-14H2,1-6H3;13-21,39H,4-12H2,1-3H3;12-21,40H,4-11H2,1-3H3;11-19,37H,6-10H2,1-5H3;10-19,38H,4-9H2,1-3H3;10-14,32H,6-9H2,1-5H3;10-13H,7-9H2,1-6H3;11-14H,7-9H2,1-6H3;32*1H4.
What are the key properties of tert-butyl 6-(2-cyano-2-methylpropyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol;methane;(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate?
tert-butyl 6-(2-cyano-2-methylpropyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol;methane;(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate has a molecular weight of 4772.52 g/mol, XLogP of 77.15, 41 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-cyano-2-methylpropyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate;2-[[6-[5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoro-2-[[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol;methane;(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate is sourced from PubChem (CID 161276864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).