2,6-difluoro-N-[(4-methoxyphenyl)methyl]benzamide

• ChemBase ID: 299947
• Molecular Formular: C15H13F2NO2
• Molecular Mass: 277.2660264
• Monoisotopic Mass: 277.0914351
• SMILES: COc1ccc(cc1)CNC(=O)c1c(cccc1F)F
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C15H13F2NO2/c1-20-11-7-5-10(6-8-11)9-18-15(19)14-12(16)3-2-4-13(14)17/h2-8H,9H2,1H3,(H,18,19)
• InChIKey: ZWELCJUYQXYYBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-N-[(4-methoxyphenyl)methyl]benzamide
• IUPAC Traditional name: 2,6-difluoro-N-[(4-methoxyphenyl)methyl]benzamide
• Synonyms: 2,6-Difluoro-N-(4-methoxybenzyl)benzamide

Database IDs

• MDL Number: MFCD07830950
• PubChem SID: 180685478
• PubChem CID: 7772421

CALCULATED PROPERTIES

• Acid pKa: 11.546389
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8997676
• LogD (pH = 7.4): 2.8997405
• Log P: 2.8997679
• Molar Refractivity: 71.5417 cm^3
• Polarizability: 26.50342 Å^3
• Polar Surface Area: 38.33 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
• TSCA Listed: 否
• 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%