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

• ChemBase ID: 300866
• Molecular Formular: C15H12F3NO
• Molecular Mass: 279.2570896
• Monoisotopic Mass: 279.08709867
• SMILES: Cc1cccc(c1)C(=O)Nc1ccc(cc1)C(F)(F)F
• Canonical SMILES: Cc1cccc(c1)C(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H12F3NO/c1-10-3-2-4-11(9-10)14(20)19-13-7-5-12(6-8-13)15(16,17)18/h2-9H,1H3,(H,19,20)
• InChIKey: YKGKTOWGJMWUGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 710291-54-6
• MDL Number: MFCD03551454

CALCULATED PROPERTIES

• Acid pKa: 14.096586
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4564004
• LogD (pH = 7.4): 4.4564004
• Log P: 4.4564004
• Molar Refractivity: 72.6064 cm^3
• Polarizability: 25.726362 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%