2-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylic acid

• ChemBase ID: 803596
• Molecular Formular: C7H5F3N2O3
• Molecular Mass: 222.1214096
• Monoisotopic Mass: 222.02522669
• SMILES: c1(cnc(nc1)OCC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(nc1)OCC(F)(F)F
• InChI: InChI=1S/C7H5F3N2O3/c8-7(9,10)3-15-6-11-1-4(2-12-6)5(13)14/h1-2H,3H2,(H,13,14)
• InChIKey: CCKMGUZVCFHWPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(2,2,2-trifluoroethoxy)pyrimidine-5-carboxylic acid
• Synonyms: 2-(2,2,2-TRIFLUOROETHOXY)PYRIMIDINE-5-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8546798
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.46589968
• LogD (pH = 7.4): -2.0528982
• Log P: 1.1835294
• Molar Refractivity: 41.8378 cm^3
• Polarizability: 15.137605 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%