2-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 97444
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: n1c(c(ccc1C(F)(F)F)C#N)C
• Canonical SMILES: N#Cc1ccc(nc1C)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2/c1-5-6(4-12)2-3-7(13-5)8(9,10)11/h2-3H,1H3
• InChIKey: MJTWLXULKGAFMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 2-Methyl-6-(trifluoromethyl)nicotinonitrile

Database IDs

• MDL Number: MFCD01311987
• PubChem SID: 162084051
• PubChem CID: 2795908

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0067384
• LogD (pH = 7.4): 2.0067387
• Log P: 2.0067387
• Molar Refractivity: 39.8159 cm^3
• Polarizability: 14.302634 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true