5-bromo-2-(trifluoromethoxy)pyrimidine

• ChemBase ID: 807349
• Molecular Formular: C5H2BrF3N2O
• Molecular Mass: 242.9813896
• Monoisotopic Mass: 241.93025935
• SMILES: c1(cnc(nc1)OC(F)(F)F)Br
• Canonical SMILES: FC(Oc1ncc(cn1)Br)(F)F
• InChI: InChI=1S/C5H2BrF3N2O/c6-3-1-10-4(11-2-3)12-5(7,8)9/h1-2H
• InChIKey: UPULUBMXYVHFJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(trifluoromethoxy)pyrimidine
• IUPAC Traditional name: 5-bromo-2-(trifluoromethoxy)pyrimidine
• Synonyms: 5-BROMO-2-TRIFLUOROMETHOXY-PYRIMIDINE

Database IDs

• CAS Number: 886365-69-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9283855
• LogD (pH = 7.4): 2.9283857
• Log P: 2.9283857
• Molar Refractivity: 33.3614 cm^3
• Polarizability: 14.086859 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%