ethyl 2-(hydrazinecarbonyl)-3-{[3-(trifluoromethyl)phenyl]carbamoyl}cyclopropane-1-carboxylate

• ChemBase ID: 97743
• Molecular Formular: C15H16F3N3O4
• Molecular Mass: 359.3004496
• Monoisotopic Mass: 359.10929067
• SMILES: N(N)C(=O)C1C(C1C(=O)Nc1cc(ccc1)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C(C1C(=O)NN)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O4/c1-2-25-14(24)11-9(10(11)13(23)21-19)12(22)20-8-5-3-4-7(6-8)15(16,17)18/h3-6,9-11H,2,19H2,1H3,(H,20,22)(H,21,23)
• InChIKey: DNIWNXWOSLJJSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(hydrazinecarbonyl)-3-{[3-(trifluoromethyl)phenyl]carbamoyl}cyclopropane-1-carboxylate
• IUPAC Traditional name: ethyl 2-(hydrazinecarbonyl)-3-{[3-(trifluoromethyl)phenyl]carbamoyl}cyclopropane-1-carboxylate
• Synonyms: Ethyl 2-(hydrazinocarbonyl)-3-([3-(trifluoromethyl)anilino]carbonyl)cyclopropanecarboxylate

Database IDs

• MDL Number: MFCD01315623
• PubChem SID: 162084302
• PubChem CID: 2774381

CALCULATED PROPERTIES

• Acid pKa: 11.363666
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7121178
• LogD (pH = 7.4): 0.7133153
• Log P: 0.7133736
• Molar Refractivity: 82.5977 cm^3
• Polarizability: 30.293848 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156°C

Safety Information

• Storage Warning: Irritant