N-(2-ethylhexyl)-2,6-difluorobenzamide

• ChemBase ID: 300970
• Molecular Formular: C15H21F2NO
• Molecular Mass: 269.3301464
• Monoisotopic Mass: 269.15912074
• SMILES: CCCCC(CC)CNC(=O)c1c(cccc1F)F
• Canonical SMILES: CCCCC(CNC(=O)c1c(F)cccc1F)CC
• InChI: InChI=1S/C15H21F2NO/c1-3-5-7-11(4-2)10-18-15(19)14-12(16)8-6-9-13(14)17/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,18,19)
• InChIKey: HDHBTWHTBUZQQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylhexyl)-2,6-difluorobenzamide
• IUPAC Traditional name: N-(2-ethylhexyl)-2,6-difluorobenzamide
• Synonyms: N-(2-Ethylhexyl)-2,6-difluorobenzamide

Database IDs

• MDL Number: MFCD22683092

CALCULATED PROPERTIES

• Acid pKa: 11.717204
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3555436
• LogD (pH = 7.4): 4.3555255
• Log P: 4.355544
• Molar Refractivity: 72.6141 cm^3
• Polarizability: 27.246668 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 7
• 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%