2-(difluoromethoxy)pyridine-3-carbonitrile

• ChemBase ID: 797223
• Molecular Formular: C7H4F2N2O
• Molecular Mass: 170.1162664
• Monoisotopic Mass: 170.0291692
• SMILES: c1c(c(ncc1)OC(F)F)C#N
• Canonical SMILES: N#Cc1cccnc1OC(F)F
• InChI: InChI=1S/C7H4F2N2O/c8-7(9)12-6-5(4-10)2-1-3-11-6/h1-3,7H
• InChIKey: CLXJWFNKTDWPKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(difluoromethoxy)pyridine-3-carbonitrile
• Synonyms: 2-(DifluoroMethoxy)nicotinonitrile

Database IDs

• CAS Number: 1214388-53-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.975214
• LogD (pH = 7.4): 1.9752141
• Log P: 1.9752141
• Molar Refractivity: 36.4083 cm^3
• Polarizability: 13.451208 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%