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

• ChemBase ID: 95766
• Molecular Formular: C8H9F3N4O2
• Molecular Mass: 250.1778696
• Monoisotopic Mass: 250.06776021
• SMILES: n1c(c(cnc1NN)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc(nc1C(F)(F)F)NN
• InChI: InChI=1S/C8H9F3N4O2/c1-2-17-6(16)4-3-13-7(15-12)14-5(4)8(9,10)11/h3H,2,12H2,1H3,(H,13,14,15)
• InChIKey: AACBTFTUFBNVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00728688
• PubChem SID: 162082415
• PubChem CID: 2780356

CALCULATED PROPERTIES

• Acid pKa: 14.264424
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.700548
• LogD (pH = 7.4): 1.7027978
• Log P: 1.7441478
• Molar Refractivity: 54.7506 cm^3
• Polarizability: 18.890278 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true