4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase ID: 797092
• Molecular Formular: C6H2F3N2O2-
• Molecular Mass: 191.0874896
• Monoisotopic Mass: 191.00683697
• SMILES: c1(c(ncnc1)C(F)(F)F)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1cncnc1C(F)(F)F
• InChI: InChI=1S/C6H3F3N2O2/c7-6(8,9)4-3(5(12)13)1-10-2-11-4/h1-2H,(H,12,13)/p-1
• InChIKey: OQHVVOYDDRBQRI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: 4-(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: 4-(trifluoroMethyl)pyriMidine-5-carboxylate

Database IDs

• CAS Number: 187035-81-0

CALCULATED PROPERTIES

• Acid pKa: 3.6730566
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8538962
• LogD (pH = 7.4): -2.3451424
• Log P: 0.9710172
• Molar Refractivity: 46.4173 cm^3
• Polarizability: 12.473474 Å^3
• Polar Surface Area: 65.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%