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

• ChemBase ID: 24314
• Molecular Formular: C14H11F3N2O
• Molecular Mass: 280.2451496
• Monoisotopic Mass: 280.08234764
• SMILES: C(c1cc(NC(=O)c2ccc(N)cc2)ccc1)(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H11F3N2O/c15-14(16,17)10-2-1-3-12(8-10)19-13(20)9-4-6-11(18)7-5-9/h1-8H,18H2,(H,19,20)
• InChIKey: BIVQEHDNRFPDON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[3-(trifluoromethyl)phenyl]benzamide
• IUPAC Traditional name: 4-amino-N-[3-(trifluoromethyl)phenyl]benzamide
• Synonyms: 4-Amino-N-[3-(trifluoromethyl)phenyl]benzamide

Database IDs

• MDL Number: MFCD00171039
• PubChem SID: 160987621
• PubChem CID: 2756535

CALCULATED PROPERTIES

• Acid pKa: 11.894584
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1132038
• LogD (pH = 7.4): 3.1140292
• Log P: 3.1140532
• Molar Refractivity: 72.2656 cm^3
• Polarizability: 25.149195 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false