N-(3,5-difluorophenyl)-2,6-difluorobenzamide

• ChemBase ID: 300976
• Molecular Formular: C13H7F4NO
• Molecular Mass: 269.1943928
• Monoisotopic Mass: 269.04637673
• SMILES: c1cc(c(c(c1)F)C(=O)Nc1cc(cc(c1)F)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)NC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C13H7F4NO/c14-7-4-8(15)6-9(5-7)18-13(19)12-10(16)2-1-3-11(12)17/h1-6H,(H,18,19)
• InChIKey: ZZSLNLRPVHMUOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-difluorophenyl)-2,6-difluorobenzamide
• IUPAC Traditional name: N-(3,5-difluorophenyl)-2,6-difluorobenzamide
• Synonyms: 2,6-Difluoro-N-(3,5-difluorophenyl)benzamide

Database IDs

• MDL Number: MFCD11774878

CALCULATED PROPERTIES

• Acid pKa: 9.826244
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6359189
• LogD (pH = 7.4): 3.634395
• Log P: 3.6359384
• Molar Refractivity: 62.4571 cm^3
• Polarizability: 21.917414 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• 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%