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

• ChemBase ID: 803882
• Molecular Formular: C7H6ClF3N2
• Molecular Mass: 210.5841496
• Monoisotopic Mass: 210.01716054
• SMILES: c1c(nc(nc1C(F)(F)F)CCl)C
• Canonical SMILES: ClCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C7H6ClF3N2/c1-4-2-5(7(9,10)11)13-6(3-8)12-4/h2H,3H2,1H3
• InChIKey: AWLKASJLKLQGLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-(chloromethyl)-4-methyl-6-(trifluoromethyl)pyrimidine
• Synonyms: 2-(CHLOROMETHYL)-4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.598061
• LogD (pH = 7.4): 2.598068
• Log P: 2.598068
• Molar Refractivity: 42.2931 cm^3
• Polarizability: 15.4121685 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%