2-(hydroxymethyl)-6-(trifluoromethyl)pyrimidine-4-carbaldehyde

• ChemBase ID: 803714
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: c1c(nc(nc1C(F)(F)F)CO)C=O
• Canonical SMILES: O=Cc1nc(CO)nc(c1)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)5-1-4(2-13)11-6(3-14)12-5/h1-2,14H,3H2
• InChIKey: SBVSEJLFFRCLHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-6-(trifluoromethyl)pyrimidine-4-carbaldehyde
• IUPAC Traditional name: 2-(hydroxymethyl)-6-(trifluoromethyl)pyrimidine-4-carbaldehyde
• Synonyms: 2-(HYDROXYMETHYL)-6-(TRIFLUOROMETHYL)PYRIMIDINE-4-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 13.459336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4999169
• LogD (pH = 7.4): 1.4999168
• Log P: 1.4999171
• Molar Refractivity: 40.8494 cm^3
• Polarizability: 14.4744625 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%