N-(3,4-dimethylphenyl)-4-(trifluoromethyl)benzamide

• ChemBase ID: 299567
• Molecular Formular: C16H14F3NO
• Molecular Mass: 293.2836696
• Monoisotopic Mass: 293.10274873
• SMILES: Cc1ccc(cc1C)NC(=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C16H14F3NO/c1-10-3-8-14(9-11(10)2)20-15(21)12-4-6-13(7-5-12)16(17,18)19/h3-9H,1-2H3,(H,20,21)
• InChIKey: HFYSAYBKENAASR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-4-(trifluoromethyl)benzamide
• Synonyms: N-(3,4-Dimethylphenyl)-4-(trifluoromethyl)benzamide

Database IDs

• PubChem SID: 180685098
• PubChem CID: 8743937

CALCULATED PROPERTIES

• Acid pKa: 14.063511
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.969822
• LogD (pH = 7.4): 4.969822
• Log P: 4.969822
• Molar Refractivity: 77.6476 cm^3
• Polarizability: 27.475237 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
• 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%