3-methyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carbonitrile

• ChemBase ID: 807207
• Molecular Formular: C9H7F3N2O
• Molecular Mass: 216.1598896
• Monoisotopic Mass: 216.05104751
• SMILES: n1c(c(c(cc1)OCC(F)(F)F)C)C#N
• Canonical SMILES: N#Cc1nccc(c1C)OCC(F)(F)F
• InChI: InChI=1S/C9H7F3N2O/c1-6-7(4-13)14-3-2-8(6)15-5-9(10,11)12/h2-3H,5H2,1H3
• InChIKey: MGAORUHGTXLILN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carbonitrile
• IUPAC Traditional name: 3-methyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carbonitrile
• Synonyms: 3-METHYL-4-(2,2,2-TRIFLUORO-ETHOXY)-PYRIDINE-2-CARBONITRILE

CALCULATED PROPERTIES

• Acid pKa: 19.858456
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3073452
• LogD (pH = 7.4): 2.3083534
• Log P: 2.3083663
• Molar Refractivity: 46.2052 cm^3
• Polarizability: 16.880575 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%