2,6-difluoro-N-hexylbenzamide

• ChemBase ID: 300637
• Molecular Formular: C13H17F2NO
• Molecular Mass: 241.2769864
• Monoisotopic Mass: 241.12782061
• SMILES: CCCCCCNC(=O)c1c(cccc1F)F
• Canonical SMILES: CCCCCCNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C13H17F2NO/c1-2-3-4-5-9-16-13(17)12-10(14)7-6-8-11(12)15/h6-8H,2-5,9H2,1H3,(H,16,17)
• InChIKey: DCELERGDDRUSOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-N-hexylbenzamide
• IUPAC Traditional name: 2,6-difluoro-N-hexylbenzamide
• Synonyms: 2,6-Difluoro-N-n-hexylbenzamide

Database IDs

• MDL Number: MFCD22683061

CALCULATED PROPERTIES

• Acid pKa: 11.721022
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5460021
• LogD (pH = 7.4): 3.545984
• Log P: 3.5460024
• Molar Refractivity: 63.5415 cm^3
• Polarizability: 23.589872 Å^3
• Polar Surface Area: 29.1 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%