[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;butan-2-ylbenzene;butan-2-ylcyclohexane;2-butan-2-yl-2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;butan-2-yloxycyclohexane;bis(tert-butyl 2-methyl-2-(trifluoromethyl)butanoate);3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate

C121H214F24O19Si5 — CID 157403708

IUPAC[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;butan-2-ylbenzene;butan-2-ylcyclohexane;2-butan-2-yl-2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;butan-2-yloxycyclohexane;bis(tert-butyl 2-methyl-2-(trifluoromethyl)butanoate);3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate
SMILESCC1C2CC(CC(C)(O)C(F)(F)F)C(C2)C1C.CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F.CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F.CCC(C)(C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C(=O)OC1CC2CC(CC(C)(O)C(F)(F)F)C1C2)C(F)(F)F.CCC(C)(C)C(=O)OCCC[Si](C)(C)C.CCC(C)C1CCCCC1.CCC(C)OC1CCCCC1.CCC(C)[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1.CCC(C)c1ccccc1
InChIInChI=1S/C18H25F9O4.C17H24F6O3.C13H21F3O.C12H26O2Si.C11H30O4Si4.2C10H17F3O2.C10H20O.C10H20.C10H14/c1-5-13(2,16(19,20)21)12(28)31-11-7-9(14(3,29)17(22,23)24)6-10(8-11)15(4,30)18(25,26)27;1-4-14(2,16(18,19)20)13(24)26-12-7-9-5-10(11(12)6-9)8-15(3,25)17(21,22)23;1-7-8(2)11-5-9(7)4-10(11)6-12(3,17)13(14,15)16;1-7-12(2,3)11(13)14-9-8-10-15(4,5)6;1-10-11(2)19(9)14-17(5,6)12-16(3,4)13-18(7,8)15-19;2*1-6-9(5,10(11,12)13)7(14)15-8(2,3)4;1-3-9(2)11-10-7-5-4-6-8-10;2*1-3-9(2)10-7-5-4-6-8-10/h9-11,29-30H,5-8H2,1-4H3;9-12,25H,4-8H2,1-3H3;7-11,17H,4-6H2,1-3H3;7-10H2,1-6H3;11H,10H2,1-9H3;2*6H2,1-5H3;9-10H,3-8H2,1-2H3;9-10H,3-8H2,1-2H3;4-9H,3H2,1-2H3
InChIKeyBNLWOOHEBDLLGT-UHFFFAOYSA-N
MW2569.41 g/mol
LogP37.46
Rot. Bonds31

About [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;butan-2-ylbenzene;butan-2-ylcyclohexane;2-butan-2-yl-2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;butan-2-yloxycyclohexane;bis(tert-butyl 2-methyl-2-(trifluoromethyl)butanoate);3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;butan-2-ylbenzene;butan-2-ylcyclohexane;2-butan-2-yl-2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;butan-2-yloxycyclohexane;bis(tert-butyl 2-methyl-2-(trifluoromethyl)butanoate);3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate (PubChem CID 157403708) has the molecular formula C121H214F24O19Si5 and a molecular weight of 2569.41 g/mol. Its IUPAC name is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;butan-2-ylbenzene;butan-2-ylcyclohexane;2-butan-2-yl-2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;butan-2-yloxycyclohexane;bis(tert-butyl 2-methyl-2-(trifluoromethyl)butanoate);3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;butan-2-ylbenzene;butan-2-ylcyclohexane;2-butan-2-yl-2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;butan-2-yloxycyclohexane;bis(tert-butyl 2-methyl-2-(trifluoromethyl)butanoate);3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate
PubChem CID157403708
Molecular FormulaC121H214F24O19Si5
Molecular Weight2569.41 g/mol
Exact Mass2567.42
IUPAC Name[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;butan-2-ylbenzene;butan-2-ylcyclohexane;2-butan-2-yl-2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;butan-2-yloxycyclohexane;bis(tert-butyl 2-methyl-2-(trifluoromethyl)butanoate);3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate
SMILESCC1C2CC(CC(C)(O)C(F)(F)F)C(C2)C1C.CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F.CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F.CCC(C)(C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C(=O)OC1CC2CC(CC(C)(O)C(F)(F)F)C1C2)C(F)(F)F.CCC(C)(C)C(=O)OCCC[Si](C)(C)C.CCC(C)C1CCCCC1.CCC(C)OC1CCCCC1.CCC(C)[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1.CCC(C)c1ccccc1
InChIInChI=1S/C18H25F9O4.C17H24F6O3.C13H21F3O.C12H26O2Si.C11H30O4Si4.2C10H17F3O2.C10H20O.C10H20.C10H14/c1-5-13(2,16(19,20)21)12(28)31-11-7-9(14(3,29)17(22,23)24)6-10(8-11)15(4,30)18(25,26)27;1-4-14(2,16(18,19)20)13(24)26-12-7-9-5-10(11(12)6-9)8-15(3,25)17(21,22)23;1-7-8(2)11-5-9(7)4-10(11)6-12(3,17)13(14,15)16;1-7-12(2,3)11(13)14-9-8-10-15(4,5)6;1-10-11(2)19(9)14-17(5,6)12-16(3,4)13-18(7,8)15-19;2*1-6-9(5,10(11,12)13)7(14)15-8(2,3)4;1-3-9(2)11-10-7-5-4-6-8-10;2*1-3-9(2)10-7-5-4-6-8-10/h9-11,29-30H,5-8H2,1-4H3;9-12,25H,4-8H2,1-3H3;7-11,17H,4-6H2,1-3H3;7-10H2,1-6H3;11H,10H2,1-9H3;2*6H2,1-5H3;9-10H,3-8H2,1-2H3;9-10H,3-8H2,1-2H3;4-9H,3H2,1-2H3
InChIKeyBNLWOOHEBDLLGT-UHFFFAOYSA-N
XLogP37.46
TPSA258.57 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002569.41
LogP ≤ 537.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;butan-2-ylbenzene;butan-2-ylcyclohexane;2-butan-2-yl-2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;butan-2-yloxycyclohexane;bis(tert-butyl 2-methyl-2-(trifluoromethyl)butanoate);3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;butan-2-ylbenzene;butan-2-ylcyclohexane;2-butan-2-yl-2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;butan-2-yloxycyclohexane;bis(tert-butyl 2-methyl-2-(trifluoromethyl)butanoate);3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate?
The IUPAC name of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;butan-2-ylbenzene;butan-2-ylcyclohexane;2-butan-2-yl-2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;butan-2-yloxycyclohexane;bis(tert-butyl 2-methyl-2-(trifluoromethyl)butanoate);3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate (CID 157403708) is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;butan-2-ylbenzene;butan-2-ylcyclohexane;2-butan-2-yl-2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;butan-2-yloxycyclohexane;bis(tert-butyl 2-methyl-2-(trifluoromethyl)butanoate);3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate.
What is the SMILES notation for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;butan-2-ylbenzene;butan-2-ylcyclohexane;2-butan-2-yl-2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;butan-2-yloxycyclohexane;bis(tert-butyl 2-methyl-2-(trifluoromethyl)butanoate);3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate?
The canonical SMILES for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;butan-2-ylbenzene;butan-2-ylcyclohexane;2-butan-2-yl-2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;butan-2-yloxycyclohexane;bis(tert-butyl 2-methyl-2-(trifluoromethyl)butanoate);3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate is CC1C2CC(CC(C)(O)C(F)(F)F)C(C2)C1C.CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F.CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F.CCC(C)(C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C(=O)OC1CC2CC(CC(C)(O)C(F)(F)F)C1C2)C(F)(F)F.CCC(C)(C)C(=O)OCCC[Si](C)(C)C.CCC(C)C1CCCCC1.CCC(C)OC1CCCCC1.CCC(C)[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1.CCC(C)c1ccccc1.
What is the InChIKey of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;butan-2-ylbenzene;butan-2-ylcyclohexane;2-butan-2-yl-2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;butan-2-yloxycyclohexane;bis(tert-butyl 2-methyl-2-(trifluoromethyl)butanoate);3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate?
The InChIKey is BNLWOOHEBDLLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F9O4.C17H24F6O3.C13H21F3O.C12H26O2Si.C11H30O4Si4.2C10H17F3O2.C10H20O.C10H20.C10H14/c1-5-13(2,16(19,20)21)12(28)31-11-7-9(14(3,29)17(22,23)24)6-10(8-11)15(4,30)18(25,26)27;1-4-14(2,16(18,19)20)13(24)26-12-7-9-5-10(11(12)6-9)8-15(3,25)17(21,22)23;1-7-8(2)11-5-9(7)4-10(11)6-12(3,17)13(14,15)16;1-7-12(2,3)11(13)14-9-8-10-15(4,5)6;1-10-11(2)19(9)14-17(5,6)12-16(3,4)13-18(7,8)15-19;2*1-6-9(5,10(11,12)13)7(14)15-8(2,3)4;1-3-9(2)11-10-7-5-4-6-8-10;2*1-3-9(2)10-7-5-4-6-8-10/h9-11,29-30H,5-8H2,1-4H3;9-12,25H,4-8H2,1-3H3;7-11,17H,4-6H2,1-3H3;7-10H2,1-6H3;11H,10H2,1-9H3;2*6H2,1-5H3;9-10H,3-8H2,1-2H3;9-10H,3-8H2,1-2H3;4-9H,3H2,1-2H3.
What are the key properties of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;butan-2-ylbenzene;butan-2-ylcyclohexane;2-butan-2-yl-2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;butan-2-yloxycyclohexane;bis(tert-butyl 2-methyl-2-(trifluoromethyl)butanoate);3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate?
[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;butan-2-ylbenzene;butan-2-ylcyclohexane;2-butan-2-yl-2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;butan-2-yloxycyclohexane;bis(tert-butyl 2-methyl-2-(trifluoromethyl)butanoate);3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate has a molecular weight of 2569.41 g/mol, XLogP of 37.46, 31 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;butan-2-ylbenzene;butan-2-ylcyclohexane;2-butan-2-yl-2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;butan-2-yloxycyclohexane;bis(tert-butyl 2-methyl-2-(trifluoromethyl)butanoate);3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate;3-trimethylsilylpropyl 2,2-dimethylbutanoate is sourced from PubChem (CID 157403708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).