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

• ChemBase ID: 803710
• Molecular Formular: C8H8F3N3O
• Molecular Mass: 219.1638296
• Monoisotopic Mass: 219.06194655
• SMILES: c1c(nc(nc1C(F)(F)F)N(C)C)C=O
• Canonical SMILES: O=Cc1nc(nc(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C8H8F3N3O/c1-14(2)7-12-5(4-15)3-6(13-7)8(9,10)11/h3-4H,1-2H3
• InChIKey: IHACLAHUDHIVQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.48729
• LogD (pH = 7.4): 2.4873095
• Log P: 2.4873097
• Molar Refractivity: 48.8974 cm^3
• Polarizability: 16.67698 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%