N-(4-acetylphenyl)-4-fluorobenzamide

• ChemBase ID: 27499
• Molecular Formular: C15H12FNO2
• Molecular Mass: 257.2596832
• Monoisotopic Mass: 257.08520685
• SMILES: C(=O)(Nc1ccc(C(=O)C)cc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C15H12FNO2/c1-10(18)11-4-8-14(9-5-11)17-15(19)12-2-6-13(16)7-3-12/h2-9H,1H3,(H,17,19)
• InChIKey: ZAQOMDUUVFTUKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-4-fluorobenzamide
• IUPAC Traditional name: N-(4-acetylphenyl)-4-fluorobenzamide
• Synonyms: N-(4-Acetylphenyl)-4-fluorobenzamide

Database IDs

• MDL Number: MFCD00430093
• PubChem SID: 160990806
• PubChem CID: 579439

CALCULATED PROPERTIES

• Acid pKa: 11.492944
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7654796
• LogD (pH = 7.4): 2.7654467
• Log P: 2.76548
• Molar Refractivity: 72.2107 cm^3
• Polarizability: 26.3332 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false