4,5-dichloro-2-methyl-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 804305
• Molecular Formular: C6H3Cl2F3N2
• Molecular Mass: 231.0026296
• Monoisotopic Mass: 229.96253813
• SMILES: c1(c(nc(nc1C(F)(F)F)C)Cl)Cl
• Canonical SMILES: Cc1nc(Cl)c(c(n1)C(F)(F)F)Cl
• InChI: InChI=1S/C6H3Cl2F3N2/c1-2-12-4(6(9,10)11)3(7)5(8)13-2/h1H3
• InChIKey: ODVDRGISTXKWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4,5-dichloro-2-methyl-6-(trifluoromethyl)pyrimidine
• Synonyms: 4,5-DICHLORO-2-METHYL-6-TRIFLUOROMETHYLPYRIMIDINE

Database IDs

• CAS Number: 425394-33-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2419357
• LogD (pH = 7.4): 3.2419357
• Log P: 3.2419357
• Molar Refractivity: 43.6193 cm^3
• Polarizability: 15.825817 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%