N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide

• ChemBase ID: 299667
• Molecular Formular: C18H18F3NO3
• Molecular Mass: 353.3356296
• Monoisotopic Mass: 353.1238781
• SMILES: COc1ccc(cc1OC)CCNC(=O)c1cccc(c1)C(F)(F)F
• Canonical SMILES: COc1cc(CCNC(=O)c2cccc(c2)C(F)(F)F)ccc1OC
• InChI: InChI=1S/C18H18F3NO3/c1-24-15-7-6-12(10-16(15)25-2)8-9-22-17(23)13-4-3-5-14(11-13)18(19,20)21/h3-7,10-11H,8-9H2,1-2H3,(H,22,23)
• InChIKey: KRQBBSMRLULVMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
• Synonyms: N-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide

Database IDs

• PubChem SID: 180685198
• PubChem CID: 4796190

CALCULATED PROPERTIES

• Acid pKa: 14.586285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6232023
• LogD (pH = 7.4): 3.6232023
• Log P: 3.6232026
• Molar Refractivity: 88.3008 cm^3
• Polarizability: 32.563835 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• 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%