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

• ChemBase ID: 299838
• Molecular Formular: C14H8F5NO
• Molecular Mass: 301.211436
• Monoisotopic Mass: 301.05260498
• SMILES: c1ccc(c(c1)C(=O)Nc1ccc(c(c1)F)F)C(F)(F)F
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H8F5NO/c15-11-6-5-8(7-12(11)16)20-13(21)9-3-1-2-4-10(9)14(17,18)19/h1-7H,(H,20,21)
• InChIKey: NDTRSYFTBPNKRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 180685369
• PubChem CID: 9096097

CALCULATED PROPERTIES

• Acid pKa: 12.215056
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.228383
• LogD (pH = 7.4): 4.228377
• Log P: 4.228383
• Molar Refractivity: 67.998 cm^3
• Polarizability: 23.660528 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%