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

• ChemBase ID: 813929
• Molecular Formular: C8H7ClF3N
• Molecular Mass: 209.5960896
• Monoisotopic Mass: 209.02191157
• SMILES: n1c(c(ccc1C(F)(F)F)CCl)C
• Canonical SMILES: ClCc1ccc(nc1C)C(F)(F)F
• InChI: InChI=1S/C8H7ClF3N/c1-5-6(4-9)2-3-7(13-5)8(10,11)12/h2-3H,4H2,1H3
• InChIKey: ZQKHRMBSNRCFPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-2-methyl-6-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-(chloromethyl)-2-methyl-6-(trifluoromethyl)pyridine
• Synonyms: 3-(chloromethyl)-2-methyl-6-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 917396-29-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7377698
• LogD (pH = 7.4): 2.737883
• Log P: 2.7378845
• Molar Refractivity: 43.9612 cm^3
• Polarizability: 16.166885 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%