[2-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C87H120F30O15 — CID 91024612

IUPAC[2-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CC1C2CC(C(=O)OC(C)(C3CCCC3)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CC1C2CC(C(=O)OC3(C(O)(C(F)(F)F)C(F)(F)F)CCCCC3)C(C2)C1C.CC1C2CC(C(=O)OCC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CCC(CC)(OC(=O)C1CC2CC1C(C)C2C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H28F6O3.C19H26F6O3.C18H26F6O3.C16H22F6O3.C14H18F6O3/c1-10-11(2)14-8-12(10)9-15(14)16(27)29-17(3,13-6-4-5-7-13)18(28,19(21,22)23)20(24,25)26;1-10-11(2)13-8-12(10)9-14(13)15(26)28-16(6-4-3-5-7-16)17(27,18(20,21)22)19(23,24)25;1-5-15(6-2,16(26,17(19,20)21)18(22,23)24)27-14(25)13-8-11-7-12(13)10(4)9(11)3;1-7-8(2)10-5-9(7)6-11(10)12(23)25-13(3,4)14(24,15(17,18)19)16(20,21)22;1-6-7(2)9-3-8(6)4-10(9)11(21)23-5-12(22,13(15,16)17)14(18,19)20/h10-15,28H,4-9H2,1-3H3;10-14,27H,3-9H2,1-2H3;9-13,26H,5-8H2,1-4H3;7-11,24H,5-6H2,1-4H3;6-10,22H,3-5H2,1-2H3
InChIKeyIZGINRCUXGLRRB-UHFFFAOYSA-N
MW1975.84 g/mol
LogP22.56
Rot. Bonds18

About [2-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

[2-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 91024612) has the molecular formula C87H120F30O15 and a molecular weight of 1975.84 g/mol. Its IUPAC name is [2-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[2-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID91024612
Molecular FormulaC87H120F30O15
Molecular Weight1975.84 g/mol
Exact Mass1974.81
IUPAC Name[2-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CC1C2CC(C(=O)OC(C)(C3CCCC3)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CC1C2CC(C(=O)OC3(C(O)(C(F)(F)F)C(F)(F)F)CCCCC3)C(C2)C1C.CC1C2CC(C(=O)OCC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CCC(CC)(OC(=O)C1CC2CC1C(C)C2C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H28F6O3.C19H26F6O3.C18H26F6O3.C16H22F6O3.C14H18F6O3/c1-10-11(2)14-8-12(10)9-15(14)16(27)29-17(3,13-6-4-5-7-13)18(28,19(21,22)23)20(24,25)26;1-10-11(2)13-8-12(10)9-14(13)15(26)28-16(6-4-3-5-7-16)17(27,18(20,21)22)19(23,24)25;1-5-15(6-2,16(26,17(19,20)21)18(22,23)24)27-14(25)13-8-11-7-12(13)10(4)9(11)3;1-7-8(2)10-5-9(7)6-11(10)12(23)25-13(3,4)14(24,15(17,18)19)16(20,21)22;1-6-7(2)9-3-8(6)4-10(9)11(21)23-5-12(22,13(15,16)17)14(18,19)20/h10-15,28H,4-9H2,1-3H3;10-14,27H,3-9H2,1-2H3;9-13,26H,5-8H2,1-4H3;7-11,24H,5-6H2,1-4H3;6-10,22H,3-5H2,1-2H3
InChIKeyIZGINRCUXGLRRB-UHFFFAOYSA-N
XLogP22.56
TPSA232.65 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001975.84
LogP ≤ 522.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [2-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [2-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 91024612) is [2-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [2-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [2-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CC1C2CC(C(=O)OC(C)(C3CCCC3)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CC1C2CC(C(=O)OC3(C(O)(C(F)(F)F)C(F)(F)F)CCCCC3)C(C2)C1C.CC1C2CC(C(=O)OCC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CCC(CC)(OC(=O)C1CC2CC1C(C)C2C)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is IZGINRCUXGLRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F6O3.C19H26F6O3.C18H26F6O3.C16H22F6O3.C14H18F6O3/c1-10-11(2)14-8-12(10)9-15(14)16(27)29-17(3,13-6-4-5-7-13)18(28,19(21,22)23)20(24,25)26;1-10-11(2)13-8-12(10)9-14(13)15(26)28-16(6-4-3-5-7-16)17(27,18(20,21)22)19(23,24)25;1-5-15(6-2,16(26,17(19,20)21)18(22,23)24)27-14(25)13-8-11-7-12(13)10(4)9(11)3;1-7-8(2)10-5-9(7)6-11(10)12(23)25-13(3,4)14(24,15(17,18)19)16(20,21)22;1-6-7(2)9-3-8(6)4-10(9)11(21)23-5-12(22,13(15,16)17)14(18,19)20/h10-15,28H,4-9H2,1-3H3;10-14,27H,3-9H2,1-2H3;9-13,26H,5-8H2,1-4H3;7-11,24H,5-6H2,1-4H3;6-10,22H,3-5H2,1-2H3.
What are the key properties of [2-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
[2-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1975.84 g/mol, XLogP of 22.56, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 91024612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).