2,5,6-trifluoropyridine-3-carbonitrile

• ChemBase ID: 94876
• Molecular Formular: C6HF3N2
• Molecular Mass: 158.0807496
• Monoisotopic Mass: 158.0091827
• SMILES: n1c(c(cc(c1F)F)C#N)F
• Canonical SMILES: N#Cc1cc(F)c(nc1F)F
• InChI: InChI=1S/C6HF3N2/c7-4-1-3(2-10)5(8)11-6(4)9/h1H
• InChIKey: SSRFMDDZODUAJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,6-trifluoropyridine-3-carbonitrile
• IUPAC Traditional name: 2,5,6-trifluoropyridine-3-carbonitrile
• Synonyms: 3-Cyano-2,5,6-trifluoropyridine; 2,5,6-Trifluoronicotinonitrile; 2,5,6-Trifluoropyridine-3-carbonitrile; 2,5,6-Trifluoronicotinonitrile; 2,5,6-Trifluoro-3-pyridinecarbonitrile

Database IDs

• CAS Number: 870065-73-9
• MDL Number: MFCD04973023
• PubChem SID: 162081530
• PubChem CID: 40427165

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8276367
• LogD (pH = 7.4): 1.8276367
• Log P: 1.8276367
• Molar Refractivity: 32.3013 cm^3
• Polarizability: 10.749837 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - T792650

A pyridine derivative used in the preparation of JAK2 kinase inhibtors.

REFERENCES

• Wang, T. et al.: Bioorg. Med. Chem. Lett., 21, 2958 (2011)