N-(5-amino-2-fluorophenyl)-4-chlorobenzamide

• ChemBase ID: 23226
• Molecular Formular: C13H10ClFN2O
• Molecular Mass: 264.6827032
• Monoisotopic Mass: 264.04656885
• SMILES: C(=O)(Nc1cc(N)ccc1F)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)Nc1cc(N)ccc1F
• InChI: InChI=1S/C13H10ClFN2O/c14-9-3-1-8(2-4-9)13(18)17-12-7-10(16)5-6-11(12)15/h1-7H,16H2,(H,17,18)
• InChIKey: MPCFYPRYHWFMOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-4-chlorobenzamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-4-chlorobenzamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-4-chlorobenzamide

Database IDs

• MDL Number: MFCD09043274
• PubChem SID: 160986533
• PubChem CID: 16770979

CALCULATED PROPERTIES

• Acid pKa: 10.707113
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.980028
• LogD (pH = 7.4): 2.9827092
• Log P: 2.9829512
• Molar Refractivity: 71.3131 cm^3
• Polarizability: 25.647652 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