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

• ChemBase ID: 257945
• Molecular Formular: C14H11F3N2O
• Molecular Mass: 280.2451496
• Monoisotopic Mass: 280.08234764
• SMILES: c1(C(F)(F)F)c(ccc(NC(=O)c2ccccc2)c1)N
• Canonical SMILES: O=C(c1ccccc1)Nc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C14H11F3N2O/c15-14(16,17)11-8-10(6-7-12(11)18)19-13(20)9-4-2-1-3-5-9/h1-8H,18H2,(H,19,20)
• InChIKey: LWBBHILLRSDOGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09044387
• PubChem SID: 164313855
• PubChem CID: 16772080

CALCULATED PROPERTIES

• Acid pKa: 11.947123
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1139226
• LogD (pH = 7.4): 3.11404
• Log P: 3.1140532
• Molar Refractivity: 72.2656 cm^3
• Polarizability: 25.149803 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 2.802

Product Information

• Purity: 95%