5-ethynyl-2-(trifluoromethyl)pyridine

• ChemBase ID: 97786
• Molecular Formular: C8H4F3N
• Molecular Mass: 171.1192696
• Monoisotopic Mass: 171.02958379
• SMILES: n1c(ccc(c1)C#C)C(F)(F)F
• Canonical SMILES: C#Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C8H4F3N/c1-2-6-3-4-7(12-5-6)8(9,10)11/h1,3-5H
• InChIKey: JNCVSVJEAZBSAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynyl-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 5-ethynyl-2-(trifluoromethyl)pyridine
• Synonyms: [6-(Trifluoromethyl)pyridin-3-yl]acetylene; 5-Ethynyl-alpha,alpha,alpha-trifluoro-2-picoline; 5-Ethynyl-2-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 1196155-24-4
• MDL Number: MFCD13189725
• PubChem SID: 162084337
• PubChem CID: 57416836

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1701033
• LogD (pH = 7.4): 2.1701074
• Log P: 2.1701076
• Molar Refractivity: 34.6751 cm^3
• Polarizability: 13.225213 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold

Product Information

• Purity: 98%