N-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)benzamide

• ChemBase ID: 299472
• Molecular Formular: C14H8ClF4NO
• Molecular Mass: 317.6660328
• Monoisotopic Mass: 317.02305444
• SMILES: c1cc(ccc1C(=O)Nc1ccc(c(c1)Cl)F)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C14H8ClF4NO/c15-11-7-10(5-6-12(11)16)20-13(21)8-1-3-9(4-2-8)14(17,18)19/h1-7H,(H,20,21)
• InChIKey: AKNAFUNUFLXKRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)benzamide
• Synonyms: N-(3-Chloro-4-fluorophenyl)-4-(trifluoromethyl)benzamide

Database IDs

• PubChem SID: 180685003
• PubChem CID: 2083480

CALCULATED PROPERTIES

• Acid pKa: 12.893094
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.689726
• LogD (pH = 7.4): 4.6897244
• Log P: 4.689726
• Molar Refractivity: 72.5864 cm^3
• Polarizability: 25.805624 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• 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%