N-(4-chlorophenyl)-4-(trifluoromethyl)benzamide

• ChemBase ID: 299595
• Molecular Formular: C14H9ClF3NO
• Molecular Mass: 299.6755696
• Monoisotopic Mass: 299.03247625
• SMILES: c1cc(ccc1C(=O)Nc1ccc(cc1)Cl)C(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H9ClF3NO/c15-11-5-7-12(8-6-11)19-13(20)9-1-3-10(4-2-9)14(16,17)18/h1-8H,(H,19,20)
• InChIKey: FIYRJTNBJGDRHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(4-chlorophenyl)-4-(trifluoromethyl)benzamide
• Synonyms: N-(4-Chlorophenyl)-4-(trifluoromethyl)benzamide

Database IDs

• MDL Number: MFCD02710104
• PubChem SID: 180685126
• PubChem CID: 2325453

CALCULATED PROPERTIES

• Acid pKa: 13.427779
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.547024
• LogD (pH = 7.4): 4.5470233
• Log P: 4.547024
• Molar Refractivity: 72.37 cm^3
• Polarizability: 25.936312 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%