4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide

• ChemBase ID: 99749
• Molecular Formular: C15H9F6NO
• Molecular Mass: 333.2284792
• Monoisotopic Mass: 333.05883323
• SMILES: N(c1cc(ccc1)C(F)(F)F)C(=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H9F6NO/c16-14(17,18)10-6-4-9(5-7-10)13(23)22-12-3-1-2-11(8-12)15(19,20)21/h1-8H,(H,22,23)
• InChIKey: MITKUOWZEYLDJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide
• IUPAC Traditional name: 4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide
• Synonyms: 3',4-Bis(trifluoromethyl)benzanilide; N-[3-(Trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide 97%

Database IDs

• MDL Number: MFCD00045099
• PubChem SID: 162085999
• PubChem CID: 2777732

CALCULATED PROPERTIES

• Acid pKa: 11.359293
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.820827
• LogD (pH = 7.4): 4.820782
• Log P: 4.8208275
• Molar Refractivity: 73.5389 cm^3
• Polarizability: 25.420235 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-142°C

Safety Information

• Storage Warning: Irritant