N-(5-amino-2-fluorophenyl)-3-chlorobenzamide

• ChemBase ID: 23271
• Molecular Formular: C13H10ClFN2O
• Molecular Mass: 264.6827032
• Monoisotopic Mass: 264.04656885
• SMILES: C(=O)(Nc1cc(N)ccc1F)c1cc(Cl)ccc1
• Canonical SMILES: Nc1ccc(c(c1)NC(=O)c1cccc(c1)Cl)F
• InChI: InChI=1S/C13H10ClFN2O/c14-9-3-1-2-8(6-9)13(18)17-12-7-10(16)4-5-11(12)15/h1-7H,16H2,(H,17,18)
• InChIKey: GCOTVYUTBMMJFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-3-chlorobenzamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-3-chlorobenzamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-3-chlorobenzamide

Database IDs

• MDL Number: MFCD09048656
• PubChem SID: 160986578
• PubChem CID: 16776209

CALCULATED PROPERTIES

• Acid pKa: 10.601152
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9800227
• LogD (pH = 7.4): 2.9826524
• Log P: 2.9829512
• Molar Refractivity: 71.3131 cm^3
• Polarizability: 25.644535 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