potassium 2-[[2,2-difluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]acetyl]-methylamino]acetate

C9H5F11KNO5 — CID 131731153

IUPACpotassium 2-[[2,2-difluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]acetyl]-methylamino]acetate
SMILESCN(CC(=O)[O-])C(=O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F.[K+]
InChIInChI=1S/C9H6F11NO5.K/c1-21(2-3(22)23)4(24)5(10,11)25-7(14,15)6(12,13)8(16,17)26-9(18,19)20;/h2H2,1H3,(H,22,23);/q;+1/p-1
InChIKeyDCRIJDXTOSUEQF-UHFFFAOYSA-M
MW455.22 g/mol
LogP-1.83
Rot. Bonds8

About potassium 2-[[2,2-difluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]acetyl]-methylamino]acetate

potassium 2-[[2,2-difluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]acetyl]-methylamino]acetate (PubChem CID 131731153) has the molecular formula C9H5F11KNO5 and a molecular weight of 455.22 g/mol. Its IUPAC name is potassium 2-[[2,2-difluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]acetyl]-methylamino]acetate.

Molecular Properties

Compound Namepotassium 2-[[2,2-difluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]acetyl]-methylamino]acetate
PubChem CID131731153
Molecular FormulaC9H5F11KNO5
Molecular Weight455.22 g/mol
Exact Mass454.96
IUPAC Namepotassium 2-[[2,2-difluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]acetyl]-methylamino]acetate
SMILESCN(CC(=O)[O-])C(=O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F.[K+]
InChIInChI=1S/C9H6F11NO5.K/c1-21(2-3(22)23)4(24)5(10,11)25-7(14,15)6(12,13)8(16,17)26-9(18,19)20;/h2H2,1H3,(H,22,23);/q;+1/p-1
InChIKeyDCRIJDXTOSUEQF-UHFFFAOYSA-M
XLogP-1.83
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.22
LogP ≤ 5-1.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 2-[[2,2-difluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]acetyl]-methylamino]acetate?
The IUPAC name of potassium 2-[[2,2-difluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]acetyl]-methylamino]acetate (CID 131731153) is potassium 2-[[2,2-difluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]acetyl]-methylamino]acetate.
What is the SMILES notation for potassium 2-[[2,2-difluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]acetyl]-methylamino]acetate?
The canonical SMILES for potassium 2-[[2,2-difluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]acetyl]-methylamino]acetate is CN(CC(=O)[O-])C(=O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F.[K+].
What is the InChIKey of potassium 2-[[2,2-difluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]acetyl]-methylamino]acetate?
The InChIKey is DCRIJDXTOSUEQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6F11NO5.K/c1-21(2-3(22)23)4(24)5(10,11)25-7(14,15)6(12,13)8(16,17)26-9(18,19)20;/h2H2,1H3,(H,22,23);/q;+1/p-1.
What are the key properties of potassium 2-[[2,2-difluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]acetyl]-methylamino]acetate?
potassium 2-[[2,2-difluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]acetyl]-methylamino]acetate has a molecular weight of 455.22 g/mol, XLogP of -1.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[[2,2-difluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]acetyl]-methylamino]acetate is sourced from PubChem (CID 131731153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).