3-(2-fluorophenyl)cyclohexan-1-one

• ChemBase ID: 50322
• Molecular Formular: C12H13FO
• Molecular Mass: 192.2294232
• Monoisotopic Mass: 192.09504326
• SMILES: C1(c2c(F)cccc2)CC(=O)CCC1
• Canonical SMILES: O=C1CCCC(C1)c1ccccc1F
• InChI: InChI=1S/C12H13FO/c13-12-7-2-1-6-11(12)9-4-3-5-10(14)8-9/h1-2,6-7,9H,3-5,8H2
• InChIKey: GWFDDEVKTLLHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)cyclohexan-1-one
• IUPAC Traditional name: 3-(2-fluorophenyl)cyclohexan-1-one
• Synonyms: 3-(2-Fluorophenyl)cyclohexanone

Database IDs

• CAS Number: 141632-21-5
• MDL Number: MFCD13562926
• PubChem SID: 162055085
• PubChem CID: 53409226

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0517192
• LogD (pH = 7.4): 3.0517192
• Log P: 3.0517192
• Molar Refractivity: 53.1074 cm^3
• Polarizability: 20.37214 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false