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

• ChemBase ID: 299900
• Molecular Formular: C15H9F6NO
• Molecular Mass: 333.2284792
• Monoisotopic Mass: 333.05883323
• SMILES: c1ccc(c(c1)C(=O)Nc1ccc(cc1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H9F6NO/c16-14(17,18)9-5-7-10(8-6-9)22-13(23)11-3-1-2-4-12(11)15(19,20)21/h1-8H,(H,22,23)
• InChIKey: DXQJOGUCDZIHGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
• IUPAC Traditional name: 2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
• Synonyms: 2-(Trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]benzamide

Database IDs

• MDL Number: MFCD00045078
• PubChem SID: 180685431
• PubChem CID: 7962114

CALCULATED PROPERTIES

• Acid pKa: 13.039236
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8208275
• LogD (pH = 7.4): 4.8208265
• Log P: 4.8208275
• Molar Refractivity: 73.5389 cm^3
• Polarizability: 25.42127 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%