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

• ChemBase ID: 299811
• Molecular Formular: C15H11ClF3NO
• Molecular Mass: 313.7021496
• Monoisotopic Mass: 313.04812632
• SMILES: c1cc(cc(c1)C(F)(F)F)C(=O)NCc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H11ClF3NO/c16-13-6-4-10(5-7-13)9-20-14(21)11-2-1-3-12(8-11)15(17,18)19/h1-8H,9H2,(H,20,21)
• InChIKey: VPZXJXSCXIOZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04067442
• PubChem SID: 180685342
• PubChem CID: 3353136

CALCULATED PROPERTIES

• Acid pKa: 14.55519
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.253928
• LogD (pH = 7.4): 4.253928
• Log P: 4.2539287
• Molar Refractivity: 75.4242 cm^3
• Polarizability: 27.581326 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• 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%