4-chloro-2-(chloromethyl)-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 798829
• Molecular Formular: C6H3Cl2F3N2
• Molecular Mass: 231.0026296
• Monoisotopic Mass: 229.96253813
• SMILES: c1c(nc(nc1C(F)(F)F)CCl)Cl
• Canonical SMILES: ClCc1nc(Cl)cc(n1)C(F)(F)F
• InChI: InChI=1S/C6H3Cl2F3N2/c7-2-5-12-3(6(9,10)11)1-4(8)13-5/h1H,2H2
• InChIKey: YCPDXWNOHPCYHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(chloromethyl)-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-(chloromethyl)-6-(trifluoromethyl)pyrimidine
• Synonyms: 4-chloro-2-(chloromethyl)-6-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 1211539-88-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.254928
• LogD (pH = 7.4): 3.254928
• Log P: 3.254928
• Molar Refractivity: 43.5677 cm^3
• Polarizability: 15.788914 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%