N-[3-(trifluoromethyl)phenyl]benzamide

• ChemBase ID: 8242
• Molecular Formular: C14H10F3NO
• Molecular Mass: 265.2305096
• Monoisotopic Mass: 265.07144861
• SMILES: c1cccc(c1)C(=O)Nc1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=C(c1ccccc1)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H10F3NO/c15-14(16,17)11-7-4-8-12(9-11)18-13(19)10-5-2-1-3-6-10/h1-9H,(H,18,19)
• InChIKey: RGEVOBUFCUKOAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(trifluoromethyl)phenyl]benzamide
• IUPAC Traditional name: N-[3-(trifluoromethyl)phenyl]benzamide
• Synonyms: 3'-(Trifluoromethyl)benzanilide; N-[3-(Trifluoromethyl)phenyl]benzamide 97%; N-[3-(Trifluoromethyl)phenyl]benzamide

Database IDs

• CAS Number: 1939-24-8
• MDL Number: MFCD00049013
• PubChem SID: 160971549
• PubChem CID: 280160

CALCULATED PROPERTIES

• Acid pKa: 11.400331
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9429786
• LogD (pH = 7.4): 3.9429379
• Log P: 3.942979
• Molar Refractivity: 67.5652 cm^3
• Polarizability: 23.97906 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109°C

Safety Information

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

Product Information

• Purity: 98%