N-(4-fluorophenyl)-3-(trifluoromethyl)benzamide

• ChemBase ID: 97210
• Molecular Formular: C14H9F4NO
• Molecular Mass: 283.2209728
• Monoisotopic Mass: 283.06202679
• SMILES: N(c1ccc(cc1)F)C(=O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H9F4NO/c15-11-4-6-12(7-5-11)19-13(20)9-2-1-3-10(8-9)14(16,17)18/h1-8H,(H,19,20)
• InChIKey: SDBBNTCNOXEWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(4-fluorophenyl)-3-(trifluoromethyl)benzamide
• Synonyms: N-(4-Fluorophenyl)-3-(trifluoromethyl)benzamide; 4'-Fluoro-3-(trifluoromethyl)benzanilide; N-(4-Fluorophenyl)-3-(trifluoromethyl)benzamide 97%

Database IDs

• MDL Number: MFCD00045089
• PubChem SID: 162083821
• PubChem CID: 531806

CALCULATED PROPERTIES

• Acid pKa: 13.250831
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.085681
• LogD (pH = 7.4): 4.0856805
• Log P: 4.085681
• Molar Refractivity: 67.7816 cm^3
• Polarizability: 23.797146 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-102°C

Safety Information

• Storage Warning: Irritant
• 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%