methyl 2-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase ID: 815466
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: c1(cnc(nc1)C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O2/c1-14-5(13)4-2-11-6(12-3-4)7(8,9)10/h2-3H,1H3
• InChIKey: CEPDGVKMMGJWOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 2-(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: methyl 2-(trifluoromethyl)pyrimidine-5-carboxylate

Database IDs

• CAS Number: 608517-17-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6749011
• LogD (pH = 7.4): 1.6749011
• Log P: 1.6749011
• Molar Refractivity: 40.3822 cm^3
• Polarizability: 14.531521 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%