5-ethynyl-2-(2,2,2-trifluoroethoxy)pyridine

• ChemBase ID: 813956
• Molecular Formular: C9H6F3NO
• Molecular Mass: 201.1452496
• Monoisotopic Mass: 201.04014848
• SMILES: n1c(ccc(c1)C#C)OCC(F)(F)F
• Canonical SMILES: C#Cc1ccc(nc1)OCC(F)(F)F
• InChI: InChI=1S/C9H6F3NO/c1-2-7-3-4-8(13-5-7)14-6-9(10,11)12/h1,3-5H,6H2
• InChIKey: GOQNWKMLNXGVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynyl-2-(2,2,2-trifluoroethoxy)pyridine
• IUPAC Traditional name: 5-ethynyl-2-(2,2,2-trifluoroethoxy)pyridine
• Synonyms: 5-ethynyl-2-(2,2,2-trifluoroethoxy)pyridine

Database IDs

• CAS Number: 1196156-33-8

CALCULATED PROPERTIES

• Acid pKa: 19.82552
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2982175
• LogD (pH = 7.4): 2.2982903
• Log P: 2.2982912
• Molar Refractivity: 41.3002 cm^3
• Polarizability: 15.803217 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%