N-(2,4-dichlorophenyl)-3-(trifluoromethyl)benzamide

• ChemBase ID: 299723
• Molecular Formular: C14H8Cl2F3NO
• Molecular Mass: 334.1206296
• Monoisotopic Mass: 332.9935039
• SMILES: c1cc(cc(c1)C(F)(F)F)C(=O)Nc1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H8Cl2F3NO/c15-10-4-5-12(11(16)7-10)20-13(21)8-2-1-3-9(6-8)14(17,18)19/h1-7H,(H,20,21)
• InChIKey: JSDDPHAJHYWOTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dichlorophenyl)-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(2,4-dichlorophenyl)-3-(trifluoromethyl)benzamide
• Synonyms: N-(2,4-Dichlorophenyl)-3-(trifluoromethyl)benzamide

Database IDs

• PubChem SID: 180685254
• PubChem CID: 7915121

CALCULATED PROPERTIES

• Acid pKa: 12.378447
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.151068
• LogD (pH = 7.4): 5.151064
• Log P: 5.1510687
• Molar Refractivity: 77.1748 cm^3
• Polarizability: 27.925333 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%