2-(4-methylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate

C16H27F3O2 — CID 21063589

IUPAC2-(4-methylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C)(C)C1CCC(C)CC1)C(F)(F)F
InChIInChI=1S/C16H27F3O2/c1-6-15(5,16(17,18)19)13(20)21-14(3,4)12-9-7-11(2)8-10-12/h11-12H,6-10H2,1-5H3
InChIKeyHGYFIYXWXJLLLG-UHFFFAOYSA-N
MW308.38 g/mol
LogP5.11
Rot. Bonds4

About 2-(4-methylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate

2-(4-methylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 21063589) has the molecular formula C16H27F3O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-(4-methylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name2-(4-methylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID21063589
Molecular FormulaC16H27F3O2
Molecular Weight308.38 g/mol
Exact Mass308.20
IUPAC Name2-(4-methylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C)(C)C1CCC(C)CC1)C(F)(F)F
InChIInChI=1S/C16H27F3O2/c1-6-15(5,16(17,18)19)13(20)21-14(3,4)12-9-7-11(2)8-10-12/h11-12H,6-10H2,1-5H3
InChIKeyHGYFIYXWXJLLLG-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.38
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-methylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(Heptafluorobutanoyloxy)-4-methylcyclo-hexyl]propan-2-yl heptafluorobutanoate
CID 129751124
1-Methyl-4-isopropyl-cyclohexyl 2-hydroperfluorobutanoate
CID 565481
[2-[4-[2-[[3,5-Bis(trifluoromethyl)cyclohexyl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate
CID 20743901
[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methylbutanoate
CID 20743919
Tert-butyl 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]propan-2-yl]cyclohexane-1-carboxylate
CID 20743965
[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 20826483
[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21033005
[1,1,1,3,3,3-Hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21041933
[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-fluoro-2-methylbutanoate
CID 21063600
[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] butanoate
CID 23571804
[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate
CID 57530923
[3,5-Bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
CID 57583615

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of 2-(4-methylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate (CID 21063589) is 2-(4-methylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for 2-(4-methylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for 2-(4-methylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC(C)(C)C1CCC(C)CC1)C(F)(F)F.
What is the InChIKey of 2-(4-methylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is HGYFIYXWXJLLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3O2/c1-6-15(5,16(17,18)19)13(20)21-14(3,4)12-9-7-11(2)8-10-12/h11-12H,6-10H2,1-5H3.
What are the key properties of 2-(4-methylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
2-(4-methylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 308.38 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 21063589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).