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

• ChemBase ID: 299744
• Molecular Formular: C14H9F4NO
• Molecular Mass: 283.2209728
• Monoisotopic Mass: 283.06202679
• SMILES: c1cc(cc(c1)C(F)(F)F)C(=O)Nc1cccc(c1)F
• Canonical SMILES: Fc1cccc(c1)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H9F4NO/c15-11-5-2-6-12(8-11)19-13(20)9-3-1-4-10(7-9)14(16,17)18/h1-8H,(H,19,20)
• InChIKey: SSJQAJBBTDUVSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(3-fluorophenyl)-3-(trifluoromethyl)benzamide
• Synonyms: N-(3-Fluorophenyl)-3-(trifluoromethyl)benzamide

Database IDs

• MDL Number: MFCD00045087
• PubChem SID: 180685275
• PubChem CID: 850561

CALCULATED PROPERTIES

• Acid pKa: 12.886079
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.085681
• LogD (pH = 7.4): 4.0856795
• Log P: 4.085681
• Molar Refractivity: 67.7816 cm^3
• Polarizability: 23.797487 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%