N-(2-fluorophenyl)-3-(trifluoromethyl)benzamide

• ChemBase ID: 8927
• Molecular Formular: C14H9F4NO
• Molecular Mass: 283.2209728
• Monoisotopic Mass: 283.06202679
• SMILES: c1cc(cc(c1)C(=O)Nc1c(cccc1)F)C(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1ccccc1F
• InChI: InChI=1S/C14H9F4NO/c15-11-6-1-2-7-12(11)19-13(20)9-4-3-5-10(8-9)14(16,17)18/h1-8H,(H,19,20)
• InChIKey: GDAKRRAHPILODI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-(trifluoromethyl)benzamide
• Synonyms: N-2-Fluorophenyl-3-(trifluoromethyl)-benzamide; 2'-Fluoro-3-(trifluoromethyl)benzanilide; N-(2-Fluorophenyl)-3-(trifluoromethyl)benzamide 97%

Database IDs

• CAS Number: 199461-55-7
• MDL Number: MFCD00045085
• PubChem SID: 160972234
• PubChem CID: 532930

CALCULATED PROPERTIES

• Acid pKa: 9.834833
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.085662
• LogD (pH = 7.4): 4.084168
• Log P: 4.085681
• Molar Refractivity: 67.7816 cm^3
• Polarizability: 23.798006 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%