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

• ChemBase ID: 247855
• Molecular Formular: C12H13FO
• Molecular Mass: 192.2294232
• Monoisotopic Mass: 192.09504326
• SMILES: c1(C2CCC(=O)CC2)ccc(cc1)F
• Canonical SMILES: O=C1CCC(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C12H13FO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-2,5-6,10H,3-4,7-8H2
• InChIKey: KSQIGHIYGAPXCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743527
• PubChem SID: 164303765
• PubChem CID: 12834322

CALCULATED PROPERTIES

• Acid pKa: 19.830435
• 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: 20.372303 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.416

Product Information

• Purity: 95%