2-ethynyl-5-(trifluoromethyl)pyridine

• ChemBase ID: 97787
• Molecular Formular: C8H4F3N
• Molecular Mass: 171.1192696
• Monoisotopic Mass: 171.02958379
• SMILES: n1c(ccc(c1)C(F)(F)F)C#C
• Canonical SMILES: C#Cc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C8H4F3N/c1-2-7-4-3-6(5-12-7)8(9,10)11/h1,3-5H
• InChIKey: PISOZFXTSONWKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 379670-42-5
• MDL Number: MFCD13189717
• PubChem SID: 162084338
• PubChem CID: 71299623

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1696432
• LogD (pH = 7.4): 2.1701016
• Log P: 2.1701076
• Molar Refractivity: 34.6751 cm^3
• Polarizability: 13.224739 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

Product Information

• Purity: 98%