N-[(3-chlorophenyl)methyl]-4-fluorobenzamide

• ChemBase ID: 274085
• Molecular Formular: C14H11ClFNO
• Molecular Mass: 263.6946432
• Monoisotopic Mass: 263.05131988
• SMILES: C(=O)(NCc1cc(Cl)ccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C14H11ClFNO/c15-12-3-1-2-10(8-12)9-17-14(18)11-4-6-13(16)7-5-11/h1-8H,9H2,(H,17,18)
• InChIKey: OYQOEIBPVDUWJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-4-fluorobenzamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-4-fluorobenzamide
• Synonyms: N-[(3-chlorophenyl)methyl]-4-fluorobenzamide

Database IDs

• MDL Number: MFCD04545552
• PubChem SID: 164329995
• PubChem CID: 2679693

CALCULATED PROPERTIES

• Acid pKa: 14.718782
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5187817
• LogD (pH = 7.4): 3.518782
• Log P: 3.518782
• Molar Refractivity: 69.6669 cm^3
• Polarizability: 26.136076 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 3.887

Product Information

• Purity: 95%