N-(3-acetylphenyl)-3-fluorobenzamide

• ChemBase ID: 27502
• Molecular Formular: C15H12FNO2
• Molecular Mass: 257.2596832
• Monoisotopic Mass: 257.08520685
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C15H12FNO2/c1-10(18)11-4-3-7-14(9-11)17-15(19)12-5-2-6-13(16)8-12/h2-9H,1H3,(H,17,19)
• InChIKey: NFFRVOLIZNJTNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-3-fluorobenzamide
• IUPAC Traditional name: N-(3-acetylphenyl)-3-fluorobenzamide
• Synonyms: N-(3-Acetylphenyl)-3-fluorobenzamide

Database IDs

• MDL Number: MFCD00091764
• PubChem SID: 160990809
• PubChem CID: 310545

CALCULATED PROPERTIES

• Acid pKa: 10.722703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7654777
• LogD (pH = 7.4): 2.7652838
• Log P: 2.76548
• Molar Refractivity: 72.2107 cm^3
• Polarizability: 26.334085 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