3-(4-chloro-2-fluorobenzoyl)cyclohexan-1-one

C13H12ClFO2 — CID 114859315

IUPAC3-(4-chloro-2-fluorobenzoyl)cyclohexan-1-one
SMILESO=C1CCCC(C(=O)c2ccc(Cl)cc2F)C1
InChIInChI=1S/C13H12ClFO2/c14-9-4-5-11(12(15)7-9)13(17)8-2-1-3-10(16)6-8/h4-5,7-8H,1-3,6H2
InChIKeyWWHPXXLKBHLLTA-UHFFFAOYSA-N
MW254.69 g/mol
LogP3.42
Rot. Bonds2

About 3-(4-chloro-2-fluorobenzoyl)cyclohexan-1-one

3-(4-chloro-2-fluorobenzoyl)cyclohexan-1-one (PubChem CID 114859315) has the molecular formula C13H12ClFO2 and a molecular weight of 254.69 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorobenzoyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(4-chloro-2-fluorobenzoyl)cyclohexan-1-one
PubChem CID114859315
Molecular FormulaC13H12ClFO2
Molecular Weight254.69 g/mol
Exact Mass254.05
IUPAC Name3-(4-chloro-2-fluorobenzoyl)cyclohexan-1-one
SMILESO=C1CCCC(C(=O)c2ccc(Cl)cc2F)C1
InChIInChI=1S/C13H12ClFO2/c14-9-4-5-11(12(15)7-9)13(17)8-2-1-3-10(16)6-8/h4-5,7-8H,1-3,6H2
InChIKeyWWHPXXLKBHLLTA-UHFFFAOYSA-N
XLogP3.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.69
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(4-chloro-2-fluorobenzoyl)cyclohexan-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 3-(4-chloro-2-fluorobenzoyl)cyclohexan-1-one?
The IUPAC name of 3-(4-chloro-2-fluorobenzoyl)cyclohexan-1-one (CID 114859315) is 3-(4-chloro-2-fluorobenzoyl)cyclohexan-1-one.
What is the SMILES notation for 3-(4-chloro-2-fluorobenzoyl)cyclohexan-1-one?
The canonical SMILES for 3-(4-chloro-2-fluorobenzoyl)cyclohexan-1-one is O=C1CCCC(C(=O)c2ccc(Cl)cc2F)C1.
What is the InChIKey of 3-(4-chloro-2-fluorobenzoyl)cyclohexan-1-one?
The InChIKey is WWHPXXLKBHLLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFO2/c14-9-4-5-11(12(15)7-9)13(17)8-2-1-3-10(16)6-8/h4-5,7-8H,1-3,6H2.
What are the key properties of 3-(4-chloro-2-fluorobenzoyl)cyclohexan-1-one?
3-(4-chloro-2-fluorobenzoyl)cyclohexan-1-one has a molecular weight of 254.69 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorobenzoyl)cyclohexan-1-one is sourced from PubChem (CID 114859315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).