2-(2,2,2-trifluoroethoxy)pyrimidin-5-ol

• ChemBase ID: 803637
• Molecular Formular: C6H5F3N2O2
• Molecular Mass: 194.1113096
• Monoisotopic Mass: 194.03031207
• SMILES: c1(cnc(nc1)OCC(F)(F)F)O
• Canonical SMILES: FC(COc1ncc(cn1)O)(F)F
• InChI: InChI=1S/C6H5F3N2O2/c7-6(8,9)3-13-5-10-1-4(12)2-11-5/h1-2,12H,3H2
• InChIKey: QSNMDRPHBKMUQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,2-trifluoroethoxy)pyrimidin-5-ol
• IUPAC Traditional name: 2-(2,2,2-trifluoroethoxy)pyrimidin-5-ol
• Synonyms: 2-(2,2,2-TRIFLUOROETHOXY)PYRIMIDIN-5-OL

CALCULATED PROPERTIES

• Acid pKa: 8.476679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.221926
• LogD (pH = 7.4): 1.1881647
• Log P: 1.2223811
• Molar Refractivity: 36.5625 cm^3
• Polarizability: 13.297422 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%