2-[5-(trifluoromethyl)pyridin-2-yl]acetonitrile

• ChemBase ID: 254362
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: C(c1cnc(CC#N)cc1)(F)(F)F
• Canonical SMILES: N#CCc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2/c9-8(10,11)6-1-2-7(3-4-12)13-5-6/h1-2,5H,3H2
• InChIKey: GTMNJBOEUBLOPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(trifluoromethyl)pyridin-2-yl]acetonitrile
• IUPAC Traditional name: 2-[5-(trifluoromethyl)pyridin-2-yl]acetonitrile
• Synonyms: [5-(trifluoromethyl)pyridin-2-yl]acetonitrile

Database IDs

• CAS Number: 939793-18-7
• MDL Number: MFCD08690162
• PubChem SID: 164310272
• PubChem CID: 25378598

CALCULATED PROPERTIES

• Acid pKa: 12.156363
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7131119
• LogD (pH = 7.4): 1.714938
• Log P: 1.7149694
• Molar Refractivity: 39.7897 cm^3
• Polarizability: 14.234241 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.097

Product Information

• Purity: 95%