3-amino-N-[3-(trifluoromethyl)phenyl]benzamide

• ChemBase ID: 23660
• Molecular Formular: C14H11F3N2O
• Molecular Mass: 280.2451496
• Monoisotopic Mass: 280.08234764
• SMILES: C(c1cc(NC(=O)c2cc(N)ccc2)ccc1)(F)(F)F
• Canonical SMILES: Nc1cccc(c1)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H11F3N2O/c15-14(16,17)10-4-2-6-12(8-10)19-13(20)9-3-1-5-11(18)7-9/h1-8H,18H2,(H,19,20)
• InChIKey: QGTCNXNNPZMXFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[3-(trifluoromethyl)phenyl]benzamide
• IUPAC Traditional name: 3-amino-N-[3-(trifluoromethyl)phenyl]benzamide
• Synonyms: 3-Amino-N-[3-(trifluoromethyl)phenyl]benzamide; 3-Amino-N-(3-trifluoromethyl-phenyl)-benzamide

Database IDs

• CAS Number: 328107-22-8
• MDL Number: MFCD02703981
• PubChem SID: 160986967
• PubChem CID: 2317371

CALCULATED PROPERTIES

• Acid pKa: 11.447646
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1132178
• LogD (pH = 7.4): 3.1140056
• Log P: 3.1140532
• Molar Refractivity: 72.2656 cm^3
• Polarizability: 25.149921 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 115°C
• Hydrophobicity(logP): 3.077

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%