N-(3-amino-4-fluorophenyl)-4-fluorobenzamide

• ChemBase ID: 45509
• Molecular Formular: C13H10F2N2O
• Molecular Mass: 248.2281064
• Monoisotopic Mass: 248.07611939
• SMILES: C(=O)(Nc1cc(c(cc1)F)N)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)Nc1ccc(c(c1)N)F
• InChI: InChI=1S/C13H10F2N2O/c14-9-3-1-8(2-4-9)13(18)17-10-5-6-11(15)12(16)7-10/h1-7H,16H2,(H,17,18)
• InChIKey: WVWIUTBFJPCXTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09044908
• PubChem SID: 162050272
• PubChem CID: 16772586

CALCULATED PROPERTIES

• Acid pKa: 12.458265
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5215116
• LogD (pH = 7.4): 2.5216038
• Log P: 2.5216086
• Molar Refractivity: 66.7247 cm^3
• Polarizability: 23.46293 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