N-(2-bromo-4-fluorophenyl)-4-(trifluoromethyl)benzamide

• ChemBase ID: 299795
• Molecular Formular: C14H8BrF4NO
• Molecular Mass: 362.1170328
• Monoisotopic Mass: 360.97253876
• SMILES: c1cc(ccc1C(=O)Nc1ccc(cc1Br)F)C(F)(F)F
• Canonical SMILES: Fc1ccc(c(c1)Br)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H8BrF4NO/c15-11-7-10(16)5-6-12(11)20-13(21)8-1-3-9(4-2-8)14(17,18)19/h1-7H,(H,20,21)
• InChIKey: MZCWPYAGSYLNFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromo-4-fluorophenyl)-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(2-bromo-4-fluorophenyl)-4-(trifluoromethyl)benzamide
• Synonyms: N-(2-Bromo-4-fluorophenyl)-4-(trifluoromethyl)benzamide

Database IDs

• MDL Number: MFCD13380393
• PubChem SID: 180685326
• PubChem CID: 28938675

CALCULATED PROPERTIES

• Acid pKa: 12.565422
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8544335
• LogD (pH = 7.4): 4.8544307
• Log P: 4.8544335
• Molar Refractivity: 75.4044 cm^3
• Polarizability: 26.888449 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%