N-(2-bromophenyl)-3-(trifluoromethyl)benzamide

• ChemBase ID: 299663
• Molecular Formular: C14H9BrF3NO
• Molecular Mass: 344.1265696
• Monoisotopic Mass: 342.98196057
• SMILES: c1ccc(c(c1)NC(=O)c1cccc(c1)C(F)(F)F)Br
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1ccccc1Br
• InChI: InChI=1S/C14H9BrF3NO/c15-11-6-1-2-7-12(11)19-13(20)9-4-3-5-10(8-9)14(16,17)18/h1-8H,(H,19,20)
• InChIKey: WCKXXTPQBCARGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromophenyl)-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(2-bromophenyl)-3-(trifluoromethyl)benzamide
• Synonyms: N-(2-Bromophenyl)-3-(trifluoromethyl)benzamide

Database IDs

• PubChem SID: 180685194
• PubChem CID: 2561322

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.7117305
• Log P: 4.711732
• Molar Refractivity: 75.188 cm^3
• Polarizability: 27.000065 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.872552
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.711732

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%