4-chloro-5-methyl-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 804309
• Molecular Formular: C6H4ClF3N2
• Molecular Mass: 196.5575696
• Monoisotopic Mass: 196.00151048
• SMILES: c1(c(ncnc1C(F)(F)F)Cl)C
• Canonical SMILES: Clc1ncnc(c1C)C(F)(F)F
• InChI: InChI=1S/C6H4ClF3N2/c1-3-4(6(8,9)10)11-2-12-5(3)7/h2H,1H3
• InChIKey: HXNLVHINCRXDJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-chloro-5-methyl-6-(trifluoromethyl)pyrimidine
• Synonyms: 4-CHLORO-5-METHYL-6-TRIFLUOROMETHYLPYRIMIDINE

Database IDs

• CAS Number: 425394-59-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6510775
• LogD (pH = 7.4): 2.6510775
• Log P: 2.6510775
• Molar Refractivity: 39.2313 cm^3
• Polarizability: 13.749837 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%