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

• ChemBase ID: 53839
• Molecular Formular: C13H16F3N3O2
• Molecular Mass: 303.2802496
• Monoisotopic Mass: 303.11946143
• SMILES: c1(cccc(c1)/C(=N/NC(=O)OC(C)(C)C)/N)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C(/c1cccc(c1)C(F)(F)F)\N
• InChI: InChI=1S/C13H16F3N3O2/c1-12(2,3)21-11(20)19-18-10(17)8-5-4-6-9(7-8)13(14,15)16/h4-7H,1-3H3,(H2,17,18)(H,19,20)
• InChIKey: DNTFVIXVRSCBAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10568174
• PubChem SID: 162058602
• PubChem CID: 50998917

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.8529549
• LogD (pH = 7.4): 2.8432333
• Log P: 2.855364
• Molar Refractivity: 71.5844 cm^3
• Polarizability: 26.345278 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.896557
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%