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

• ChemBase ID: 45504
• Molecular Formular: C13H11FN2O
• Molecular Mass: 230.2376432
• Monoisotopic Mass: 230.0855412
• SMILES: C(=O)(Nc1cc(c(cc1)F)N)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccc(c(c1)N)F
• InChI: InChI=1S/C13H11FN2O/c14-11-7-6-10(8-12(11)15)16-13(17)9-4-2-1-3-5-9/h1-8H,15H2,(H,16,17)
• InChIKey: PXDSPSVHSIFKEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09046388
• PubChem SID: 162050267
• PubChem CID: 16774017

CALCULATED PROPERTIES

• Acid pKa: 12.409171
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3787618
• LogD (pH = 7.4): 2.3789008
• Log P: 2.3789065
• Molar Refractivity: 66.5083 cm^3
• Polarizability: 23.736292 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