5,5,5-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)pentan-1-one

C12H19F3O2 — CID 103450928

IUPAC5,5,5-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)pentan-1-one
SMILESCC1CCC(O)(C(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3O2/c1-9-4-7-11(17,8-5-9)10(16)3-2-6-12(13,14)15/h9,17H,2-8H2,1H3
InChIKeyZKDUKKDRTHKRME-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.23
Rot. Bonds4

About 5,5,5-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)pentan-1-one

5,5,5-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)pentan-1-one (PubChem CID 103450928) has the molecular formula C12H19F3O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)pentan-1-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)pentan-1-one
PubChem CID103450928
Molecular FormulaC12H19F3O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name5,5,5-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)pentan-1-one
SMILESCC1CCC(O)(C(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3O2/c1-9-4-7-11(17,8-5-9)10(16)3-2-6-12(13,14)15/h9,17H,2-8H2,1H3
InChIKeyZKDUKKDRTHKRME-UHFFFAOYSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5,5,5-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)pentan-1-one 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 5,5,5-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)pentan-1-one?
The IUPAC name of 5,5,5-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)pentan-1-one (CID 103450928) is 5,5,5-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)pentan-1-one.
What is the SMILES notation for 5,5,5-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)pentan-1-one?
The canonical SMILES for 5,5,5-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)pentan-1-one is CC1CCC(O)(C(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of 5,5,5-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)pentan-1-one?
The InChIKey is ZKDUKKDRTHKRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O2/c1-9-4-7-11(17,8-5-9)10(16)3-2-6-12(13,14)15/h9,17H,2-8H2,1H3.
What are the key properties of 5,5,5-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)pentan-1-one?
5,5,5-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)pentan-1-one has a molecular weight of 252.28 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)pentan-1-one is sourced from PubChem (CID 103450928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).