2-[3-methyl-5-(trifluoromethyl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate

C17H29F3O2 — CID 129085446

IUPAC2-[3-methyl-5-(trifluoromethyl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C1CC(C)CC(C(F)(F)F)C1
InChIInChI=1S/C17H29F3O2/c1-7-15(3,4)14(21)22-16(5,6)12-8-11(2)9-13(10-12)17(18,19)20/h11-13H,7-10H2,1-6H3
InChIKeyXXYBNYNIGDUAGR-UHFFFAOYSA-N
MW322.41 g/mol
LogP5.36
Rot. Bonds4

About 2-[3-methyl-5-(trifluoromethyl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate

2-[3-methyl-5-(trifluoromethyl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate (PubChem CID 129085446) has the molecular formula C17H29F3O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[3-methyl-5-(trifluoromethyl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[3-methyl-5-(trifluoromethyl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate
PubChem CID129085446
Molecular FormulaC17H29F3O2
Molecular Weight322.41 g/mol
Exact Mass322.21
IUPAC Name2-[3-methyl-5-(trifluoromethyl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C1CC(C)CC(C(F)(F)F)C1
InChIInChI=1S/C17H29F3O2/c1-7-15(3,4)14(21)22-16(5,6)12-8-11(2)9-13(10-12)17(18,19)20/h11-13H,7-10H2,1-6H3
InChIKeyXXYBNYNIGDUAGR-UHFFFAOYSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.41
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate
CID 58291384
[4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
CID 59310486
2-cyclohexylpropan-2-yl 2-ethyl-2,4,4-trimethylpentanoate
CID 144518122
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
(3,3,6,6-tetrafluoro-2-methylhexan-2-yl) 2,2-dimethylbutanoate
CID 118912389
1-[(1S,3R)-5-methyl-3-(trifluoromethyl)cycloheptyl]propan-1-one
CID 177222048
(3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate
CID 118257805
(1,2,6-trimethylpiperidin-4-yl) 2,2-dimethylbutanoate
CID 58545307
[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate
CID 58545316
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
CID 58925469
methane;methyl 2,2-dimethylbutanoate
CID 161256043

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-(trifluoromethyl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 2-[3-methyl-5-(trifluoromethyl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate (CID 129085446) is 2-[3-methyl-5-(trifluoromethyl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[3-methyl-5-(trifluoromethyl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[3-methyl-5-(trifluoromethyl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C1CC(C)CC(C(F)(F)F)C1.
What is the InChIKey of 2-[3-methyl-5-(trifluoromethyl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate?
The InChIKey is XXYBNYNIGDUAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3O2/c1-7-15(3,4)14(21)22-16(5,6)12-8-11(2)9-13(10-12)17(18,19)20/h11-13H,7-10H2,1-6H3.
What are the key properties of 2-[3-methyl-5-(trifluoromethyl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate?
2-[3-methyl-5-(trifluoromethyl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate has a molecular weight of 322.41 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-(trifluoromethyl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 129085446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).