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

• ChemBase ID: 299639
• Molecular Formular: C16H14F3NO2
• Molecular Mass: 309.2830696
• Monoisotopic Mass: 309.09766335
• SMILES: COc1ccc(cc1)CNC(=O)c1cccc(c1)C(F)(F)F
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H14F3NO2/c1-22-14-7-5-11(6-8-14)10-20-15(21)12-3-2-4-13(9-12)16(17,18)19/h2-9H,10H2,1H3,(H,20,21)
• InChIKey: SFPBDLWCKYEGNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
• Synonyms: N-(4-Methoxybenzyl)-3-(trifluoromethyl)benzamide

Database IDs

• MDL Number: MFCD04067445
• PubChem SID: 180685170
• PubChem CID: 4149542

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.431742
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4922123
• LogD (pH = 7.4): 3.492212
• Log P: 3.4922125
• Molar Refractivity: 77.0826 cm^3
• Polarizability: 28.184261 Å^3
• Polar Surface Area: 38.33 Å^2

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%