3-amino-N-(2,4-difluorophenyl)benzamide

• ChemBase ID: 123527
• Molecular Formular: C13H10F2N2O
• Molecular Mass: 248.2281064
• Monoisotopic Mass: 248.07611939
• SMILES: C(=O)(Nc1c(cc(cc1)F)F)c1cc(N)ccc1
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)c1cccc(c1)N
• InChI: InChI=1S/C13H10F2N2O/c14-9-4-5-12(11(15)7-9)17-13(18)8-2-1-3-10(16)6-8/h1-7H,16H2,(H,17,18)
• InChIKey: NJPZYJVAAMOWEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2,4-difluorophenyl)benzamide
• IUPAC Traditional name: 3-amino-N-(2,4-difluorophenyl)benzamide
• Synonyms: 3-amino-N-(2,4-difluorophenyl)benzamide

Database IDs

• PubChem SID: 162217880
• PubChem CID: 16781217

CALCULATED PROPERTIES

• Acid pKa: 9.490357
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.520834
• LogD (pH = 7.4): 2.5182621
• Log P: 2.5216086
• Molar Refractivity: 66.7247 cm^3
• Polarizability: 23.462484 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true