ethyl {N'-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinecarbonyl}formate

• ChemBase ID: 95798
• Molecular Formular: C9H9F3N4O3
• Molecular Mass: 278.1879696
• Monoisotopic Mass: 278.06267483
• SMILES: n1c(nccc1C(F)(F)F)NNC(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)NNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C9H9F3N4O3/c1-2-19-7(18)6(17)15-16-8-13-4-3-5(14-8)9(10,11)12/h3-4H,2H2,1H3,(H,15,17)(H,13,14,16)
• InChIKey: XJDJGUSICDOBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl {N'-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinecarbonyl}formate
• IUPAC Traditional name: ethyl {N'-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinecarbonyl}formate
• Synonyms: ethyl 2-oxo-2-{2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazino}acetate

Database IDs

• MDL Number: MFCD00174068
• PubChem SID: 162082447
• PubChem CID: 2780412

CALCULATED PROPERTIES

• Acid pKa: 9.222239
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7864366
• LogD (pH = 7.4): 1.7807659
• Log P: 1.7865187
• Molar Refractivity: 57.6711 cm^3
• Polarizability: 20.660362 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true