3-amino-N-(3-chloro-4-fluorophenyl)benzamide

• ChemBase ID: 23372
• Molecular Formular: C13H10ClFN2O
• Molecular Mass: 264.6827032
• Monoisotopic Mass: 264.04656885
• SMILES: C(=O)(Nc1cc(c(cc1)F)Cl)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C13H10ClFN2O/c14-11-7-10(4-5-12(11)15)17-13(18)8-2-1-3-9(16)6-8/h1-7H,16H2,(H,17,18)
• InChIKey: YWSRUOQYBJLMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(3-chloro-4-fluorophenyl)benzamide
• IUPAC Traditional name: 3-amino-N-(3-chloro-4-fluorophenyl)benzamide
• Synonyms: 3-Amino-N-(3-chloro-4-fluorophenyl)benzamide

Database IDs

• MDL Number: MFCD09997444
• PubChem SID: 160986679
• PubChem CID: 28306776

CALCULATED PROPERTIES

• Acid pKa: 11.049122
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9822176
• LogD (pH = 7.4): 2.9828496
• Log P: 2.9829512
• Molar Refractivity: 71.3131 cm^3
• Polarizability: 25.670546 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