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

• ChemBase ID: 803588
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: c1(cnc(nc1)OCC(F)(F)F)C=O
• Canonical SMILES: O=Cc1cnc(nc1)OCC(F)(F)F
• InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)4-14-6-11-1-5(3-13)2-12-6/h1-3H,4H2
• InChIKey: UAQONXUVNOEMAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(2,2,2-trifluoroethoxy)pyrimidine-5-carbaldehyde
• Synonyms: 2-(2,2,2-TRIFLUOROETHOXY)PYRIMIDINE-5-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 19.79554
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2384484
• LogD (pH = 7.4): 1.2384487
• Log P: 1.2384487
• Molar Refractivity: 41.1656 cm^3
• Polarizability: 14.537388 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%