6-(trifluoromethyl)pyrimidine-4-carbaldehyde

• ChemBase ID: 803706
• Molecular Formular: C6H3F3N2O
• Molecular Mass: 176.0960296
• Monoisotopic Mass: 176.01974739
• SMILES: c1c(ncnc1C(F)(F)F)C=O
• Canonical SMILES: O=Cc1ncnc(c1)C(F)(F)F
• InChI: InChI=1S/C6H3F3N2O/c7-6(8,9)5-1-4(2-12)10-3-11-5/h1-3H
• InChIKey: LKNSBVBJSVOZFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7004794
• LogD (pH = 7.4): 1.7004797
• Log P: 1.7004797
• Molar Refractivity: 34.5228 cm^3
• Polarizability: 11.972207 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%