2-[3-(trifluoromethyl)pyridin-2-yl]acetonitrile

• ChemBase ID: 797459
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: C(C#N)c1ncccc1C(F)(F)F
• Canonical SMILES: N#CCc1ncccc1C(F)(F)F
• InChI: InChI=1S/C8H5F3N2/c9-8(10,11)6-2-1-5-13-7(6)3-4-12/h1-2,5H,3H2
• InChIKey: LHDMNKDCBZZRNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)pyridin-2-yl]acetonitrile
• IUPAC Traditional name: 2-[3-(trifluoromethyl)pyridin-2-yl]acetonitrile
• Synonyms: 2-(3-(TrifluoroMethyl)pyridin-2-yl)acetonitrile

Database IDs

• CAS Number: 1000512-60-6

CALCULATED PROPERTIES

• Acid pKa: 11.238199
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.712963
• LogD (pH = 7.4): 1.714879
• Log P: 1.7149694
• Molar Refractivity: 39.7897 cm^3
• Polarizability: 14.234215 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%