azanium 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate

C8H4F14N2O3 — CID 129185151

IUPACazanium 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate
SMILESO=C([O-])C(F)(F)C(F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F.[NH4+]
InChIInChI=1S/C8HF14NO3.H3N/c9-2(10,1(24)25)3(11,4(12,13)14)23-5(15,16)7(19,20)26-8(21,22)6(23,17)18;/h(H,24,25);1H3
InChIKeyMOBZPZZHSGHBBZ-UHFFFAOYSA-N
MW442.10 g/mol
LogP2.68
Rot. Bonds3

About azanium 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate

azanium 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate (PubChem CID 129185151) has the molecular formula C8H4F14N2O3 and a molecular weight of 442.10 g/mol. Its IUPAC name is azanium 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate.

Molecular Properties

Compound Nameazanium 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate
PubChem CID129185151
Molecular FormulaC8H4F14N2O3
Molecular Weight442.10 g/mol
Exact Mass442.00
IUPAC Nameazanium 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate
SMILESO=C([O-])C(F)(F)C(F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F.[NH4+]
InChIInChI=1S/C8HF14NO3.H3N/c9-2(10,1(24)25)3(11,4(12,13)14)23-5(15,16)7(19,20)26-8(21,22)6(23,17)18;/h(H,24,25);1H3
InChIKeyMOBZPZZHSGHBBZ-UHFFFAOYSA-N
XLogP2.68
TPSA89.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.10
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azanium 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate?
The IUPAC name of azanium 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate (CID 129185151) is azanium 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate.
What is the SMILES notation for azanium 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate?
The canonical SMILES for azanium 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate is O=C([O-])C(F)(F)C(F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F.[NH4+].
What is the InChIKey of azanium 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate?
The InChIKey is MOBZPZZHSGHBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF14NO3.H3N/c9-2(10,1(24)25)3(11,4(12,13)14)23-5(15,16)7(19,20)26-8(21,22)6(23,17)18;/h(H,24,25);1H3.
What are the key properties of azanium 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate?
azanium 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate has a molecular weight of 442.10 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate is sourced from PubChem (CID 129185151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).