N-(5-chloro-2-methylphenyl)-4-(trifluoromethyl)benzamide

• ChemBase ID: 299703
• Molecular Formular: C15H11ClF3NO
• Molecular Mass: 313.7021496
• Monoisotopic Mass: 313.04812632
• SMILES: Cc1ccc(cc1NC(=O)c1ccc(cc1)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C15H11ClF3NO/c1-9-2-7-12(16)8-13(9)20-14(21)10-3-5-11(6-4-10)15(17,18)19/h2-8H,1H3,(H,20,21)
• InChIKey: HLGHVVFACZDDLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methylphenyl)-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(5-chloro-2-methylphenyl)-4-(trifluoromethyl)benzamide
• Synonyms: N-(5-Chloro-2-methylphenyl)-4-(trifluoromethyl)benzamide

Database IDs

• PubChem SID: 180685234
• PubChem CID: 7940860

CALCULATED PROPERTIES

• Acid pKa: 13.238893
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.0604453
• LogD (pH = 7.4): 5.0604444
• Log P: 5.0604453
• Molar Refractivity: 77.4112 cm^3
• Polarizability: 27.679241 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

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%