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

• ChemBase ID: 95255
• Molecular Formular: C13H11FN2O
• Molecular Mass: 230.2376432
• Monoisotopic Mass: 230.0855412
• SMILES: N(c1ccc(cc1)F)C(=O)c1c(cccc1)N
• Canonical SMILES: Fc1ccc(cc1)NC(=O)c1ccccc1N
• InChI: InChI=1S/C13H11FN2O/c14-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)15/h1-8H,15H2,(H,16,17)
• InChIKey: CVDGBBCJEMBUAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(4-fluorophenyl)benzamide
• IUPAC Traditional name: 2-amino-N-(4-fluorophenyl)benzamide
• Synonyms: N1-(4-Fluorophenyl)-2-aminobenzamide; 2-Amino-N-(4-fluoro-phenyl)-benzamide

Database IDs

• MDL Number: MFCD00115471
• PubChem SID: 162081905
• PubChem CID: 478822

CALCULATED PROPERTIES

• Acid pKa: 11.793232
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.028714
• LogD (pH = 7.4): 3.0288875
• Log P: 3.0289066
• Molar Refractivity: 66.5083 cm^3
• Polarizability: 23.735975 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 112°C
• Hydrophobicity(logP): 2.744

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%