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

• ChemBase ID: 299538
• Molecular Formular: C14H9F4NO
• Molecular Mass: 283.2209728
• Monoisotopic Mass: 283.06202679
• SMILES: c1ccc(c(c1)NC(=O)c1ccc(cc1)C(F)(F)F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)Nc1ccccc1F
• InChI: InChI=1S/C14H9F4NO/c15-11-3-1-2-4-12(11)19-13(20)9-5-7-10(8-6-9)14(16,17)18/h1-8H,(H,19,20)
• InChIKey: KRMOVMMOZQMFCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 180685069
• PubChem CID: 532952

CALCULATED PROPERTIES

• Acid pKa: 12.123762
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.085681
• LogD (pH = 7.4): 4.0856733
• Log P: 4.085681
• Molar Refractivity: 67.7816 cm^3
• Polarizability: 23.797867 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%