1-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]ethanone

C9H13F3O2 — CID 84734438

IUPAC1-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]ethanone
SMILESCC(=O)C1CCCC(O)(C(F)(F)F)C1
InChIInChI=1S/C9H13F3O2/c1-6(13)7-3-2-4-8(14,5-7)9(10,11)12/h7,14H,2-5H2,1H3
InChIKeyYJUJQCJHVDQSOV-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.06
Rot. Bonds1

About 1-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]ethanone

1-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]ethanone (PubChem CID 84734438) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is 1-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]ethanone
PubChem CID84734438
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name1-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]ethanone
SMILESCC(=O)C1CCCC(O)(C(F)(F)F)C1
InChIInChI=1S/C9H13F3O2/c1-6(13)7-3-2-4-8(14,5-7)9(10,11)12/h7,14H,2-5H2,1H3
InChIKeyYJUJQCJHVDQSOV-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]ethanone 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-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]ethanone?
The IUPAC name of 1-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]ethanone (CID 84734438) is 1-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]ethanone.
What is the SMILES notation for 1-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]ethanone?
The canonical SMILES for 1-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]ethanone is CC(=O)C1CCCC(O)(C(F)(F)F)C1.
What is the InChIKey of 1-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]ethanone?
The InChIKey is YJUJQCJHVDQSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-6(13)7-3-2-4-8(14,5-7)9(10,11)12/h7,14H,2-5H2,1H3.
What are the key properties of 1-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]ethanone?
1-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]ethanone has a molecular weight of 210.19 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-(trifluoromethyl)cyclohexyl]ethanone is sourced from PubChem (CID 84734438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).