N-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-difluorobenzamide

• ChemBase ID: 300202
• Molecular Formular: C17H17F2NO3
• Molecular Mass: 321.3185864
• Monoisotopic Mass: 321.11764985
• SMILES: COc1ccc(cc1OC)CCNC(=O)c1c(cccc1F)F
• Canonical SMILES: COc1cc(CCNC(=O)c2c(F)cccc2F)ccc1OC
• InChI: InChI=1S/C17H17F2NO3/c1-22-14-7-6-11(10-15(14)23-2)8-9-20-17(21)16-12(18)4-3-5-13(16)19/h3-7,10H,8-9H2,1-2H3,(H,20,21)
• InChIKey: HCLXZZLVAQVNLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-difluorobenzamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-difluorobenzamide
• Synonyms: 2,6-Difluoro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide

Database IDs

• MDL Number: MFCD01567549

CALCULATED PROPERTIES

• Acid pKa: 11.71646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0307577
• LogD (pH = 7.4): 3.0307393
• Log P: 3.030758
• Molar Refractivity: 82.7599 cm^3
• Polarizability: 30.884113 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• 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%