5-bromo-2-(2,2,2-trifluoroethoxy)pyrimidine

• ChemBase ID: 807344
• Molecular Formular: C6H4BrF3N2O
• Molecular Mass: 257.0079696
• Monoisotopic Mass: 255.94590942
• SMILES: c1(cnc(nc1)OCC(F)(F)F)Br
• Canonical SMILES: FC(COc1ncc(cn1)Br)(F)F
• InChI: InChI=1S/C6H4BrF3N2O/c7-4-1-11-5(12-2-4)13-3-6(8,9)10/h1-2H,3H2
• InChIKey: CEPMXQTXQLBEDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(2,2,2-trifluoroethoxy)pyrimidine
• IUPAC Traditional name: 5-bromo-2-(2,2,2-trifluoroethoxy)pyrimidine
• Synonyms: 5-BROMO-2-(2,2,2-TRIFLUORO-ETHOXY)-PYRIMIDINE

Database IDs

• CAS Number: 433683-47-7

CALCULATED PROPERTIES

• Acid pKa: 19.79554
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2946982
• LogD (pH = 7.4): 2.294699
• Log P: 2.2946992
• Molar Refractivity: 42.2044 cm^3
• Polarizability: 15.799642 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%