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

• ChemBase ID: 8246
• Molecular Formular: C15H9F6NO
• Molecular Mass: 333.2284792
• Monoisotopic Mass: 333.05883323
• SMILES: c1c(ccc(c1)C(=O)Nc1ccc(cc1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H9F6NO/c16-14(17,18)10-3-1-9(2-4-10)13(23)22-12-7-5-11(6-8-12)15(19,20)21/h1-8H,(H,22,23)
• InChIKey: LFKUJYIIONKBSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 195371-90-5
• MDL Number: MFCD00045101
• PubChem SID: 160971553
• PubChem CID: 2777734

CALCULATED PROPERTIES

• Acid pKa: 13.468586
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8208275
• LogD (pH = 7.4): 4.820827
• Log P: 4.8208275
• Molar Refractivity: 73.5389 cm^3
• Polarizability: 25.420122 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-207°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false
• 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%