N'-[(tert-butoxy)carbonyl]-2,2,2-trifluoroacetohydrazide

• ChemBase ID: 248087
• Molecular Formular: C7H11F3N2O3
• Molecular Mass: 228.1690496
• Monoisotopic Mass: 228.07217688
• SMILES: C(=O)(C(F)(F)F)NNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NNC(=O)C(F)(F)F
• InChI: InChI=1S/C7H11F3N2O3/c1-6(2,3)15-5(14)12-11-4(13)7(8,9)10/h1-3H3,(H,11,13)(H,12,14)
• InChIKey: JAMGLKGCPSLRNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(tert-butoxy)carbonyl]-2,2,2-trifluoroacetohydrazide; 1-({[(tert-butoxy)carbonyl]amino}amino)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: N'-(tert-butoxycarbonyl)-2,2,2-trifluoroacetohydrazide; 1-{[(tert-butoxycarbonyl)amino]amino}-2,2,2-trifluoroethanone
• Synonyms: N'-[(tert-butoxy)carbonyl]-2,2,2-trifluoroacetohydrazide; TERT-BUTYL 2-(TRIFLUOROACETYL)HYDRAZINECARBOXYLATE

Database IDs

• MDL Number: MFCD18250010
• PubChem SID: 164303997
• PubChem CID: 45158410

CALCULATED PROPERTIES

• Acid pKa: 2.719896
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.2483888
• LogD (pH = 7.4): 0.23810822
• Log P: 1.1858417
• Molar Refractivity: 43.7712 cm^3
• Polarizability: 16.548016 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.947

Product Information

• Purity: 95%; 98%