1-(4-fluoro-2-methylphenyl)piperidin-4-one

• ChemBase ID: 143918
• Molecular Formular: C12H14FNO
• Molecular Mass: 207.2440632
• Monoisotopic Mass: 207.10594229
• SMILES: Cc1cc(ccc1N1CCC(=O)CC1)F
• Canonical SMILES: O=C1CCN(CC1)c1ccc(cc1C)F
• InChI: InChI=1S/C12H14FNO/c1-9-8-10(13)2-3-12(9)14-6-4-11(15)5-7-14/h2-3,8H,4-7H2,1H3
• InChIKey: ILMQOZJYZVXWJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-2-methylphenyl)piperidin-4-one
• IUPAC Traditional name: 1-(4-fluoro-2-methylphenyl)piperidin-4-one
• Synonyms: 1-(4-Fluoro-2-methylphenyl)piperidin-4-one; 1-(4-fluoro-2-methylphenyl)piperidin-4-one

Database IDs

• CAS Number: 938458-77-6
• MDL Number: MFCD09055173
• PubChem SID: 162238135
• PubChem CID: 24702811

CALCULATED PROPERTIES

• Acid pKa: 18.265194
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7092774
• LogD (pH = 7.4): 2.7202349
• Log P: 2.7203763
• Molar Refractivity: 58.2196 cm^3
• Polarizability: 21.45007 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H14FNO

DETAILS

Sigma Aldrich - CBR00486

Other Notes
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