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

• ChemBase ID: 23334
• Molecular Formular: C13H11FN2O
• Molecular Mass: 230.2376432
• Monoisotopic Mass: 230.0855412
• SMILES: C(=O)(Nc1ccc(F)cc1)c1cc(N)ccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)c1cccc(c1)N
• InChI: InChI=1S/C13H11FN2O/c14-10-4-6-12(7-5-10)16-13(17)9-2-1-3-11(15)8-9/h1-8H,15H2,(H,16,17)
• InChIKey: UQDXYYVYLAFUPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 251446-38-5
• MDL Number: MFCD08684370
• PubChem SID: 160986641
• PubChem CID: 16477034

CALCULATED PROPERTIES

• Acid pKa: 11.652722
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.377825
• LogD (pH = 7.4): 2.378893
• Log P: 2.3789065
• Molar Refractivity: 66.5083 cm^3
• Polarizability: 23.734905 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