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

• ChemBase ID: 23405
• Molecular Formular: C13H11FN2O
• Molecular Mass: 230.2376432
• Monoisotopic Mass: 230.0855412
• SMILES: C(=O)(Nc1ccc(F)cc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C13H11FN2O/c14-10-3-7-12(8-4-10)16-13(17)9-1-5-11(15)6-2-9/h1-8H,15H2,(H,16,17)
• InChIKey: XGUHVHHJBSMNAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 698988-07-7
• MDL Number: MFCD05857382
• PubChem SID: 160986712
• PubChem CID: 1508485

CALCULATED PROPERTIES

• Acid pKa: 12.099665
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3780644
• LogD (pH = 7.4): 2.378896
• Log P: 2.3789065
• Molar Refractivity: 66.5083 cm^3
• Polarizability: 23.734133 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