N'-[(1Z)-1-amino-2-[3,5-bis(trifluoromethyl)phenyl]ethylidene](tert-butoxy)carbohydrazide

• ChemBase ID: 53796
• Molecular Formular: C15H17F6N3O2
• Molecular Mass: 385.3047992
• Monoisotopic Mass: 385.12249612
• SMILES: c1(cc(cc(c1)C/C(=N/NC(=O)OC(C)(C)C)/N)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C(/Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)\N
• InChI: InChI=1S/C15H17F6N3O2/c1-13(2,3)26-12(25)24-23-11(22)6-8-4-9(14(16,17)18)7-10(5-8)15(19,20)21/h4-5,7H,6H2,1-3H3,(H2,22,23)(H,24,25)
• InChIKey: BCYBMLDNOCQOAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1Z)-1-amino-2-[3,5-bis(trifluoromethyl)phenyl]ethylidene](tert-butoxy)carbohydrazide
• IUPAC Traditional name: N'-[(1Z)-1-amino-2-[3,5-bis(trifluoromethyl)phenyl]ethylidene]tert-butoxycarbohydrazide
• Synonyms: N'-[1-Amino-2-(3,5-bis-(trifluoromethyl)phenyl)eth ylidene]hydrazinecarboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD10568198
• PubChem SID: 162058559
• PubChem CID: 50998891

CALCULATED PROPERTIES

• Acid pKa: 8.969086
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.699709
• LogD (pH = 7.4): 3.702731
• Log P: 3.713378
• Molar Refractivity: 81.6095 cm^3
• Polarizability: 29.648396 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%