3-(4-fluorophenyl)cyclohexan-1-one

• ChemBase ID: 50323
• Molecular Formular: C12H13FO
• Molecular Mass: 192.2294232
• Monoisotopic Mass: 192.09504326
• SMILES: C1(c2ccc(cc2)F)CC(=O)CCC1
• Canonical SMILES: O=C1CCCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C12H13FO/c13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10/h4-7,10H,1-3,8H2
• InChIKey: ACJABDUOKFETPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)cyclohexan-1-one
• IUPAC Traditional name: 3-(4-fluorophenyl)cyclohexan-1-one
• Synonyms: 3-(4-Fluorophenyl)cyclohexanone

Database IDs

• MDL Number: MFCD13562927
• PubChem SID: 162055086
• PubChem CID: 12132618

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: 20.372248 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