N'-[(1Z)-amino[3,5-bis(trifluoromethyl)phenyl]methylidene](tert-butoxy)carbohydrazide

• ChemBase ID: 53797
• Molecular Formular: C14H15F6N3O2
• Molecular Mass: 371.2782192
• Monoisotopic Mass: 371.10684606
• SMILES: N(/N=C(/c1cc(cc(c1)C(F)(F)F)C(F)(F)F)\N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C(/c1cc(cc(c1)C(F)(F)F)C(F)(F)F)\N
• InChI: InChI=1S/C14H15F6N3O2/c1-12(2,3)25-11(24)23-22-10(21)7-4-8(13(15,16)17)6-9(5-7)14(18,19)20/h4-6H,1-3H3,(H2,21,22)(H,23,24)
• InChIKey: ZEZHXOHZUCWNRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1Z)-amino[3,5-bis(trifluoromethyl)phenyl]methylidene](tert-butoxy)carbohydrazide
• IUPAC Traditional name: N'-[(1Z)-amino[3,5-bis(trifluoromethyl)phenyl]methylidene]tert-butoxycarbohydrazide
• Synonyms: N'-[1-Amino-1-(3,5-bis-(trifluoromethyl)phenyl)methylidene]-hydrazinecarboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD10568191
• PubChem SID: 162058560
• PubChem CID: 50998921

CALCULATED PROPERTIES

• Acid pKa: 8.896298
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7321303
• LogD (pH = 7.4): 3.7211218
• Log P: 3.7332127
• Molar Refractivity: 77.5581 cm^3
• Polarizability: 27.864286 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%