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

• ChemBase ID: 261124
• Molecular Formular: C13H11FN2O
• Molecular Mass: 230.2376432
• Monoisotopic Mass: 230.0855412
• SMILES: C(=O)(Nc1cc(F)ccc1)c1cc(N)ccc1
• Canonical SMILES: Fc1cccc(c1)NC(=O)c1cccc(c1)N
• InChI: InChI=1S/C13H11FN2O/c14-10-4-2-6-12(8-10)16-13(17)9-3-1-5-11(15)7-9/h1-8H,15H2,(H,16,17)
• InChIKey: NTRUKPPSBDQENE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09740758
• PubChem SID: 164317034
• PubChem CID: 16793933

CALCULATED PROPERTIES

• Acid pKa: 11.160556
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.37782
• LogD (pH = 7.4): 2.3788214
• Log P: 2.3789065
• Molar Refractivity: 66.5083 cm^3
• Polarizability: 23.73528 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.144

Product Information

• Purity: 95%