ethyl 4-formyl-6-(trifluoromethyl)pyrimidine-2-carboxylate

• ChemBase ID: 803713
• Molecular Formular: C9H7F3N2O3
• Molecular Mass: 248.1586896
• Monoisotopic Mass: 248.04087675
• SMILES: c1c(nc(nc1C(F)(F)F)C(=O)OCC)C=O
• Canonical SMILES: CCOC(=O)c1nc(C=O)cc(n1)C(F)(F)F
• InChI: InChI=1S/C9H7F3N2O3/c1-2-17-8(16)7-13-5(4-15)3-6(14-7)9(10,11)12/h3-4H,2H2,1H3
• InChIKey: RNOHCYUAZVSOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-formyl-6-(trifluoromethyl)pyrimidine-2-carboxylate
• IUPAC Traditional name: ethyl 4-formyl-6-(trifluoromethyl)pyrimidine-2-carboxylate
• Synonyms: ETHYL 4-FORMYL-6-(TRIFLUOROMETHYL)PYRIMIDINE-2-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4940047
• LogD (pH = 7.4): 2.4940047
• Log P: 2.4940047
• Molar Refractivity: 50.9576 cm^3
• Polarizability: 18.286625 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%