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

• ChemBase ID: 795942
• Molecular Formular: C6H4ClF3N2O
• Molecular Mass: 212.5569696
• Monoisotopic Mass: 211.9964251
• SMILES: c1c(nc(nc1C(F)(F)F)OC)Cl
• Canonical SMILES: COc1nc(Cl)cc(n1)C(F)(F)F
• InChI: InChI=1S/C6H4ClF3N2O/c1-13-5-11-3(6(8,9)10)2-4(7)12-5/h2H,1H3
• InChIKey: OTBLDCFXGDXHEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methoxy-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-methoxy-6-(trifluoromethyl)pyrimidine
• Synonyms: Pyrimidine, 4-chloro-2-methoxy-6-(trifluoromethyl)-

Database IDs

• CAS Number: 932701-90-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6587708
• LogD (pH = 7.4): 2.6587708
• Log P: 2.6587708
• Molar Refractivity: 40.5993 cm^3
• Polarizability: 14.620395 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%