N-(4-amino-2-chlorophenyl)-4-fluorobenzamide

• ChemBase ID: 45512
• Molecular Formular: C13H10ClFN2O
• Molecular Mass: 264.6827032
• Monoisotopic Mass: 264.04656885
• SMILES: C(=O)(Nc1c(cc(N)cc1)Cl)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)Nc1ccc(cc1Cl)N
• InChI: InChI=1S/C13H10ClFN2O/c14-11-7-10(16)5-6-12(11)17-13(18)8-1-3-9(15)4-2-8/h1-7H,16H2,(H,17,18)
• InChIKey: NVWZAQLZYJBONS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-chlorophenyl)-4-fluorobenzamide
• IUPAC Traditional name: N-(4-amino-2-chlorophenyl)-4-fluorobenzamide
• Synonyms: N-(4-Amino-2-chlorophenyl)-4-fluorobenzamide

Database IDs

• MDL Number: MFCD09044169
• PubChem SID: 162050275
• PubChem CID: 16771862

CALCULATED PROPERTIES

• Acid pKa: 11.462745
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9809506
• LogD (pH = 7.4): 2.9828904
• Log P: 2.9829512
• Molar Refractivity: 71.3131 cm^3
• Polarizability: 25.654976 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false