ethyl 4-hydrazinyl-2-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase ID: 96676
• Molecular Formular: C8H9F3N4O2
• Molecular Mass: 250.1778696
• Monoisotopic Mass: 250.06776021
• SMILES: n1c(c(cnc1C(F)(F)F)C(=O)OCC)NN
• Canonical SMILES: CCOC(=O)c1cnc(nc1NN)C(F)(F)F
• InChI: InChI=1S/C8H9F3N4O2/c1-2-17-6(16)4-3-13-7(8(9,10)11)14-5(4)15-12/h3H,2,12H2,1H3,(H,13,14,15)
• InChIKey: YINANUGXXFVGSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydrazinyl-2-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-hydrazinyl-2-(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: ethyl 4-hydrazino-2-(trifluoromethyl)pyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD00662705
• PubChem SID: 162083325
• PubChem CID: 2781895

CALCULATED PROPERTIES

• Acid pKa: 15.560965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6250312
• LogD (pH = 7.4): 2.6271644
• Log P: 2.63978
• Molar Refractivity: 55.151 cm^3
• Polarizability: 18.89055 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true