2-(3-fluoro-4-methoxyphenyl)cyclohexan-1-one

• ChemBase ID: 273508
• Molecular Formular: C13H15FO2
• Molecular Mass: 222.2554032
• Monoisotopic Mass: 222.10560794
• SMILES: c1(cc(c(cc1)OC)F)C1C(=O)CCCC1
• Canonical SMILES: COc1ccc(cc1F)C1CCCCC1=O
• InChI: InChI=1S/C13H15FO2/c1-16-13-7-6-9(8-11(13)14)10-4-2-3-5-12(10)15/h6-8,10H,2-5H2,1H3
• InChIKey: CVPGRAVJXKTUOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-methoxyphenyl)cyclohexan-1-one
• IUPAC Traditional name: 2-(3-fluoro-4-methoxyphenyl)cyclohexan-1-one
• Synonyms: 2-(3-fluoro-4-methoxyphenyl)cyclohexan-1-one

Database IDs

• MDL Number: MFCD17224052
• PubChem SID: 164329418
• PubChem CID: 54592862

CALCULATED PROPERTIES

• Acid pKa: 15.781396
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.150015
• LogD (pH = 7.4): 3.150015
• Log P: 3.150015
• Molar Refractivity: 59.5965 cm^3
• Polarizability: 22.905956 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 2.495

Product Information

• Purity: 95%