azanium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propanoate

C7H4F13NO3 — CID 138396479

IUPACazanium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propanoate
SMILESO=C([O-])C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.[NH4+]
InChIInChI=1S/C7HF13O3.H3N/c8-2(1(21)22,5(13,14)15)23-7(19,20)4(11,12)3(9,10)6(16,17)18;/h(H,21,22);1H3
InChIKeyQFICKAQEFXZVIZ-UHFFFAOYSA-N
MW397.09 g/mol
LogP2.78
Rot. Bonds5

About azanium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propanoate

azanium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propanoate (PubChem CID 138396479) has the molecular formula C7H4F13NO3 and a molecular weight of 397.09 g/mol. Its IUPAC name is azanium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propanoate.

Molecular Properties

Compound Nameazanium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propanoate
PubChem CID138396479
Molecular FormulaC7H4F13NO3
Molecular Weight397.09 g/mol
Exact Mass397.00
IUPAC Nameazanium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propanoate
SMILESO=C([O-])C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.[NH4+]
InChIInChI=1S/C7HF13O3.H3N/c8-2(1(21)22,5(13,14)15)23-7(19,20)4(11,12)3(9,10)6(16,17)18;/h(H,21,22);1H3
InChIKeyQFICKAQEFXZVIZ-UHFFFAOYSA-N
XLogP2.78
TPSA85.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.09
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azanium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 51342034
lithium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 23719472
sodium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 3765118
potassium 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propanoate
CID 23693894
azanium 2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 131727633
dipotassium;2-[1-(1-carboxylato-1,2,2,2-tetrafluoroethoxy)-1,2,2,2-tetrafluoroethoxy]-2,3,3,3-tetrafluoropropanoate
CID 25110976
potassium 2,3,3,3-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-fluorosulfonylethoxy)propanoate
CID 23694417
1,1,1,2,4,5,5,5-octafluoro-2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,2,4,5,5,5-octafluoro-3-oxo-4-(trifluoromethyl)pentan-2-yl]oxybutoxy]-4-(trifluoromethyl)pentan-3-one
CID 88530414
(2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl bromide
CID 97290730
2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoic acid;hydrochloride
CID 88623980
potassium 2,3,3,3-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,2,2-trifluoroethenoxy)ethoxy]propanoate
CID 122684174
(2S,6R)-1,1,1,2,6,7,7,7-octafluoro-2,6-bis(1,1,2,2,3,3,3-heptafluoropropoxy)heptane-3,5-dione
CID 99650140

Frequently Asked Questions

What is the IUPAC name of azanium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propanoate?
The IUPAC name of azanium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propanoate (CID 138396479) is azanium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propanoate.
What is the SMILES notation for azanium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propanoate?
The canonical SMILES for azanium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propanoate is O=C([O-])C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.[NH4+].
What is the InChIKey of azanium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propanoate?
The InChIKey is QFICKAQEFXZVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HF13O3.H3N/c8-2(1(21)22,5(13,14)15)23-7(19,20)4(11,12)3(9,10)6(16,17)18;/h(H,21,22);1H3.
What are the key properties of azanium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propanoate?
azanium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propanoate has a molecular weight of 397.09 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propanoate is sourced from PubChem (CID 138396479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).