N-(5-fluoro-2-methylphenyl)-2-(trifluoromethyl)benzamide

• ChemBase ID: 299863
• Molecular Formular: C15H11F4NO
• Molecular Mass: 297.2475528
• Monoisotopic Mass: 297.07767686
• SMILES: Cc1ccc(cc1NC(=O)c1ccccc1C(F)(F)F)F
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C15H11F4NO/c1-9-6-7-10(16)8-13(9)20-14(21)11-4-2-3-5-12(11)15(17,18)19/h2-8H,1H3,(H,20,21)
• InChIKey: WRYQDEAOZSGEDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-fluoro-2-methylphenyl)-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(5-fluoro-2-methylphenyl)-2-(trifluoromethyl)benzamide
• Synonyms: N-(5-Fluoro-2-methylphenyl)-2-(trifluoromethyl)benzamide

Database IDs

• PubChem SID: 180685394
• PubChem CID: 2446539

CALCULATED PROPERTIES

• Acid pKa: 12.606471
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5991025
• LogD (pH = 7.4): 4.5990996
• Log P: 4.5991025
• Molar Refractivity: 72.8228 cm^3
• Polarizability: 25.534863 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• 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%