N-(4-fluoro-2-methylphenyl)-3-oxo-3-phenylpropanamide

• ChemBase ID: 240952
• Molecular Formular: C16H14FNO2
• Molecular Mass: 271.2862632
• Monoisotopic Mass: 271.10085691
• SMILES: C(C(=O)Nc1c(cc(cc1)F)C)C(=O)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CC(=O)c1ccccc1
• InChI: InChI=1S/C16H14FNO2/c1-11-9-13(17)7-8-14(11)18-16(20)10-15(19)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,20)
• InChIKey: AKPPMUIFVLPPMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-3-oxo-3-phenylpropanamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-3-oxo-3-phenylpropanamide
• Synonyms: N-(4-fluoro-2-methylphenyl)-3-oxo-3-phenylpropanamide

Database IDs

• MDL Number: MFCD06363529
• PubChem SID: 164296862
• PubChem CID: 2554773

CALCULATED PROPERTIES

• Acid pKa: 11.539047
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5135467
• LogD (pH = 7.4): 3.5135155
• Log P: 3.513547
• Molar Refractivity: 76.3398 cm^3
• Polarizability: 28.120844 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.601

Product Information

• Purity: 95%