2-ethynyl-4-(trifluoromethyl)pyridine

• ChemBase ID: 813952
• Molecular Formular: C8H4F3N
• Molecular Mass: 171.1192696
• Monoisotopic Mass: 171.02958379
• SMILES: n1c(cc(cc1)C(F)(F)F)C#C
• Canonical SMILES: C#Cc1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H4F3N/c1-2-7-5-6(3-4-12-7)8(9,10)11/h1,3-5H
• InChIKey: OGBDFPAAGYXBNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-ethynyl-4-(trifluoromethyl)pyridine
• Synonyms: 2-ethynyl-4-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 512197-90-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1668901
• LogD (pH = 7.4): 2.1700668
• Log P: 2.1701076
• Molar Refractivity: 34.6751 cm^3
• Polarizability: 13.223983 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%