2-(difluoromethoxy)pyridine-4-carbonitrile

• ChemBase ID: 796470
• Molecular Formular: C7H4F2N2O
• Molecular Mass: 170.1162664
• Monoisotopic Mass: 170.0291692
• SMILES: c1(cc(ncc1)OC(F)F)C#N
• Canonical SMILES: FC(Oc1nccc(c1)C#N)F
• InChI: InChI=1S/C7H4F2N2O/c8-7(9)12-6-3-5(4-10)1-2-11-6/h1-3,7H
• InChIKey: FTAIBGRHEXLHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(difluoromethoxy)pyridine-4-carbonitrile
• Synonyms: 2-(DifluoroMethoxy)isonicotinonitrile

Database IDs

• CAS Number: 943845-24-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9752141
• LogD (pH = 7.4): 1.9752141
• Log P: 1.9752141
• Molar Refractivity: 36.4083 cm^3
• Polarizability: 13.4484215 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%