2-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

• ChemBase ID: 99965
• Molecular Formular: C15H12F3NO
• Molecular Mass: 279.2570896
• Monoisotopic Mass: 279.08709867
• SMILES: N(c1cc(ccc1)C(F)(F)F)C(=O)c1c(cccc1)C
• Canonical SMILES: O=C(c1ccccc1C)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12F3NO/c1-10-5-2-3-8-13(10)14(20)19-12-7-4-6-11(9-12)15(16,17)18/h2-9H,1H3,(H,19,20)
• InChIKey: VNBKPVJBSIXIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
• IUPAC Traditional name: 2-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
• Synonyms: 3'-(Trifluoromethyl)-2-toluanilide

Database IDs

• CAS Number: 1939-22-6
• MDL Number: MFCD00043452
• PubChem SID: 162086211
• PubChem CID: 123135

CALCULATED PROPERTIES

• Acid pKa: 11.514309
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4564
• LogD (pH = 7.4): 4.456369
• Log P: 4.4564004
• Molar Refractivity: 72.6064 cm^3
• Polarizability: 25.727356 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant