[1-(trifluoromethyl)cyclohexyl] 2,2-dimethylpropanoate

C12H19F3O2 — CID 130411165

IUPAC[1-(trifluoromethyl)cyclohexyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1(C(F)(F)F)CCCCC1
InChIInChI=1S/C12H19F3O2/c1-10(2,3)9(16)17-11(12(13,14)15)7-5-4-6-8-11/h4-8H2,1-3H3
InChIKeyKFLKIKSVAPCGOP-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.84
Rot. Bonds1

About [1-(trifluoromethyl)cyclohexyl] 2,2-dimethylpropanoate

[1-(trifluoromethyl)cyclohexyl] 2,2-dimethylpropanoate (PubChem CID 130411165) has the molecular formula C12H19F3O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is [1-(trifluoromethyl)cyclohexyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-(trifluoromethyl)cyclohexyl] 2,2-dimethylpropanoate
PubChem CID130411165
Molecular FormulaC12H19F3O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name[1-(trifluoromethyl)cyclohexyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1(C(F)(F)F)CCCCC1
InChIInChI=1S/C12H19F3O2/c1-10(2,3)9(16)17-11(12(13,14)15)7-5-4-6-8-11/h4-8H2,1-3H3
InChIKeyKFLKIKSVAPCGOP-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [1-(trifluoromethyl)cyclohexyl] 2,2-dimethylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(trifluoromethyl)cyclohexyl] 2,2-dimethylpropanoate?
The IUPAC name of [1-(trifluoromethyl)cyclohexyl] 2,2-dimethylpropanoate (CID 130411165) is [1-(trifluoromethyl)cyclohexyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-(trifluoromethyl)cyclohexyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-(trifluoromethyl)cyclohexyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1(C(F)(F)F)CCCCC1.
What is the InChIKey of [1-(trifluoromethyl)cyclohexyl] 2,2-dimethylpropanoate?
The InChIKey is KFLKIKSVAPCGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O2/c1-10(2,3)9(16)17-11(12(13,14)15)7-5-4-6-8-11/h4-8H2,1-3H3.
What are the key properties of [1-(trifluoromethyl)cyclohexyl] 2,2-dimethylpropanoate?
[1-(trifluoromethyl)cyclohexyl] 2,2-dimethylpropanoate has a molecular weight of 252.28 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(trifluoromethyl)cyclohexyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 130411165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).