N-{1,1,2,2-tetrafluoro-2-[hydroxy(trifluoromethyl)amino]ethyl}-N-(trifluoromethyl)hydroxylamine

• ChemBase ID: 96896
• Molecular Formular: C4H2F10N2O2
• Molecular Mass: 300.054912
• Monoisotopic Mass: 299.99565951
• SMILES: N(C(C(N(C(F)(F)F)O)(F)F)(F)F)(C(F)(F)F)O
• Canonical SMILES: ON(C(C(N(C(F)(F)F)O)(F)F)(F)F)C(F)(F)F
• InChI: InChI=1S/C4H2F10N2O2/c5-1(6,15(17)3(9,10)11)2(7,8)16(18)4(12,13)14/h17-18H
• InChIKey: NONRDSNPLHJJPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1,1,2,2-tetrafluoro-2-[hydroxy(trifluoromethyl)amino]ethyl}-N-(trifluoromethyl)hydroxylamine
• IUPAC Traditional name: N-{1,1,2,2-tetrafluoro-2-[hydroxy(trifluoromethyl)amino]ethyl}-N-(trifluoromethyl)hydroxylamine
• Synonyms: 2,5-Diazaperfluorohexane-2,5-dioxyl; Perfluoro-2,5-diazahexane-2,5-dioxyl 97%

Database IDs

• CAS Number: 36525-64-1
• MDL Number: MFCD02093331
• PubChem SID: 162083540
• PubChem CID: 44717422

CALCULATED PROPERTIES

• Acid pKa: 12.0466795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5528655
• LogD (pH = 7.4): 3.552856
• Log P: 3.5528657
• Molar Refractivity: 25.2914 cm^3
• Polarizability: 12.879638 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 54-55°C

Safety Information

• Storage Warning: Harmful

DETAILS

Apollo Scientific Ltd - PC3559

A reactive diradical. Packaged in ampoules