2,6-dimethyl-3,5-bis(trifluoromethyl)pyridine

• ChemBase ID: 66166
• Molecular Formular: C9H7F6N
• Molecular Mass: 243.1489992
• Monoisotopic Mass: 243.04826855
• SMILES: c1(c(nc(c(c1)C(F)(F)F)C)C)C(F)(F)F
• Canonical SMILES: FC(c1cc(c(nc1C)C)C(F)(F)F)(F)F
• InChI: InChI=1S/C9H7F6N/c1-4-6(8(10,11)12)3-7(5(2)16-4)9(13,14)15/h3H,1-2H3
• InChIKey: FADAWLDEMYVVFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-3,5-bis(trifluoromethyl)pyridine
• IUPAC Traditional name: 2,6-dimethyl-3,5-bis(trifluoromethyl)pyridine
• Synonyms: 2,6-Dimethyl-3,5-bis(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD06253769
• PubChem SID: 162031905
• PubChem CID: 54772250

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7010295
• LogD (pH = 7.4): 2.773009
• Log P: 2.7740107
• Molar Refractivity: 45.0315 cm^3
• Polarizability: 15.814885 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%