2-chloro-4-methyl-5-(trifluoromethyl)pyridine

• ChemBase ID: 797466
• Molecular Formular: C7H5ClF3N
• Molecular Mass: 195.5695096
• Monoisotopic Mass: 195.00626151
• SMILES: n1c(cc(c(c1)C(F)(F)F)C)Cl
• Canonical SMILES: FC(c1cnc(cc1C)Cl)(F)F
• InChI: InChI=1S/C7H5ClF3N/c1-4-2-6(8)12-3-5(4)7(9,10)11/h2-3H,1H3
• InChIKey: VXQQNFYIASWQGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methyl-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-chloro-4-methyl-5-(trifluoromethyl)pyridine
• Synonyms: 2-chloro-4-methyl-5-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 780802-36-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.971051
• LogD (pH = 7.4): 2.971065
• Log P: 2.971065
• Molar Refractivity: 40.7821 cm^3
• Polarizability: 14.483286 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%