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

• ChemBase ID: 278643
• Molecular Formular: C8H5F3N2O
• Molecular Mass: 202.1333096
• Monoisotopic Mass: 202.03539745
• SMILES: C(COc1nc(C#N)ccc1)(F)(F)F
• Canonical SMILES: N#Cc1cccc(n1)OCC(F)(F)F
• InChI: InChI=1S/C8H5F3N2O/c9-8(10,11)5-14-7-3-1-2-6(4-12)13-7/h1-3H,5H2
• InChIKey: GUIHIYMCDWUPED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,2,2-trifluoroethoxy)pyridine-2-carbonitrile
• IUPAC Traditional name: 6-(2,2,2-trifluoroethoxy)pyridine-2-carbonitrile
• Synonyms: 6-(2,2,2-trifluoroethoxy)pyridine-2-carbonitrile

Database IDs

• MDL Number: MFCD18256065
• PubChem SID: 164334553
• PubChem CID: 53626271

CALCULATED PROPERTIES

• Acid pKa: 19.825506
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3894024
• LogD (pH = 7.4): 2.3894024
• Log P: 2.3894024
• Molar Refractivity: 41.4775 cm^3
• Polarizability: 15.170248 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 1.83

Product Information

• Purity: 95%