6-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile

• ChemBase ID: 97603
• Molecular Formular: C8H5F3N2O
• Molecular Mass: 202.1333096
• Monoisotopic Mass: 202.03539745
• SMILES: n1c(ccc(c1)C#N)OCC(F)(F)F
• Canonical SMILES: N#Cc1ccc(nc1)OCC(F)(F)F
• InChI: InChI=1S/C8H5F3N2O/c9-8(10,11)5-14-7-2-1-6(3-12)4-13-7/h1-2,4H,5H2
• InChIKey: JCCWYJAWPPUERF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile
• Synonyms: 2-(2,2,2-Trifluoroethoxy)pyridine-5-carbonitrile; 6-(2,2,2-Trifluoroethoxy)nicotinonitrile 98%

Database IDs

• CAS Number: 159981-18-7
• MDL Number: MFCD00100036
• PubChem SID: 162084199
• PubChem CID: 2777123

CALCULATED PROPERTIES

• Acid pKa: 19.82552
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.003552
• LogD (pH = 7.4): 2.003552
• Log P: 2.003552
• Molar Refractivity: 41.8495 cm^3
• Polarizability: 15.1653595 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-49°C

Safety Information

• Storage Warning: Irritant