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

• ChemBase ID: 803708
• Molecular Formular: C7H5F3N2O
• Molecular Mass: 190.1226096
• Monoisotopic Mass: 190.03539745
• SMILES: c1c(nc(nc1C(F)(F)F)C)C=O
• Canonical SMILES: O=Cc1nc(C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O/c1-4-11-5(3-13)2-6(12-4)7(8,9)10/h2-3H,1H3
• InChIKey: KHXQPLHTSDCRNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3023617
• LogD (pH = 7.4): 2.302366
• Log P: 2.302366
• Molar Refractivity: 39.1472 cm^3
• Polarizability: 13.664321 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%