N-(3,5-dimethoxyphenyl)-2-(trifluoromethyl)benzamide

• ChemBase ID: 299483
• Molecular Formular: C16H14F3NO3
• Molecular Mass: 325.2824696
• Monoisotopic Mass: 325.09257797
• SMILES: COc1cc(cc(c1)OC)NC(=O)c1ccccc1C(F)(F)F
• Canonical SMILES: COc1cc(cc(c1)OC)NC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H14F3NO3/c1-22-11-7-10(8-12(9-11)23-2)20-15(21)13-5-3-4-6-14(13)16(17,18)19/h3-9H,1-2H3,(H,20,21)
• InChIKey: KWUGFJFHGOUALT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-2-(trifluoromethyl)benzamide
• Synonyms: N-(3,5-Dimethoxyphenyl)-2-(trifluoromethyl)benzamide

Database IDs

• PubChem SID: 180685014
• PubChem CID: 7772816

CALCULATED PROPERTIES

• Acid pKa: 12.691042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6276364
• LogD (pH = 7.4): 3.6276345
• Log P: 3.6276367
• Molar Refractivity: 80.4916 cm^3
• Polarizability: 29.099745 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• 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%