N-[(3-fluorophenyl)methyl]-2-(trifluoromethyl)benzamide

• ChemBase ID: 299725
• Molecular Formular: C15H11F4NO
• Molecular Mass: 297.2475528
• Monoisotopic Mass: 297.07767686
• SMILES: c1ccc(c(c1)C(=O)NCc1cccc(c1)F)C(F)(F)F
• Canonical SMILES: Fc1cccc(c1)CNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H11F4NO/c16-11-5-3-4-10(8-11)9-20-14(21)12-6-1-2-7-13(12)15(17,18)19/h1-8H,9H2,(H,20,21)
• InChIKey: CSSGWDGIRDRIMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]-2-(trifluoromethyl)benzamide
• Synonyms: N-(3-Fluorobenzyl)-2-(trifluoromethyl)benzamide

Database IDs

• PubChem SID: 180685256
• PubChem CID: 73996279

CALCULATED PROPERTIES

• Acid pKa: 14.114212
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7925856
• LogD (pH = 7.4): 3.7925856
• Log P: 3.7925856
• Molar Refractivity: 70.8358 cm^3
• Polarizability: 25.437424 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%