4-fluoro-N-[4-(trifluoromethyl)phenyl]benzamide

• ChemBase ID: 8244
• Molecular Formular: C14H9F4NO
• Molecular Mass: 283.2209728
• Monoisotopic Mass: 283.06202679
• SMILES: c1c(ccc(c1)C(=O)Nc1ccc(cc1)C(F)(F)F)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H9F4NO/c15-11-5-1-9(2-6-11)13(20)19-12-7-3-10(4-8-12)14(16,17)18/h1-8H,(H,19,20)
• InChIKey: JLTNZRRIMGIQHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[4-(trifluoromethyl)phenyl]benzamide
• IUPAC Traditional name: 4-fluoro-N-[4-(trifluoromethyl)phenyl]benzamide
• Synonyms: 4-Fluoro-4'-(trifluoromethyl)benzanilide; N-[4-(Trifluoromethyl)phenyl]-4-fluorobenzamide 97%; N-[4-(Trifluoromethyl)phenyl]-4-fluorobenzamide

Database IDs

• CAS Number: 2054-01-5
• MDL Number: MFCD00045094
• PubChem SID: 160971551
• PubChem CID: 2777624

CALCULATED PROPERTIES

• Acid pKa: 11.829075
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.085681
• LogD (pH = 7.4): 4.0856657
• Log P: 4.085681
• Molar Refractivity: 67.7816 cm^3
• Polarizability: 23.796782 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-154°C

Safety Information

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

Product Information

• Purity: 97%