2-[4-(trifluoromethyl)pyridin-2-yl]acetonitrile

• ChemBase ID: 797262
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: C(C#N)c1nccc(c1)C(F)(F)F
• Canonical SMILES: N#CCc1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2/c9-8(10,11)6-2-4-13-7(5-6)1-3-12/h2,4-5H,1H2
• InChIKey: WHYZMJPCMMNSSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)pyridin-2-yl]acetonitrile
• IUPAC Traditional name: 2-[4-(trifluoromethyl)pyridin-2-yl]acetonitrile
• Synonyms: 2-(4-(TrifluoroMethyl)pyridin-2-yl)acetonitrile

Database IDs

• CAS Number: 1000536-10-6

CALCULATED PROPERTIES

• Acid pKa: 11.762637
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7050551
• LogD (pH = 7.4): 1.7148211
• Log P: 1.7149694
• Molar Refractivity: 39.7897 cm^3
• Polarizability: 14.233461 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%