Sodium 3-(2,2,3,3,4,4,5,5,6,6-decafluoro-1-piperidinyl)-2,3,3-trifluoro-2-(trifluoromethyl)propanoate

C9HF16NNaO2 — CID 126957410

IUPAC—
SMILESO=C(O)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.[Na]
InChIInChI=1S/C9HF16NO2.Na/c10-2(1(27)28,6(17,18)19)7(20,21)26-8(22,23)4(13,14)3(11,12)5(15,16)9(26,24)25;/h(H,27,28);
InChIKeyMDPYEEFZYXJSRW-UHFFFAOYSA-N
MW482.07 g/mol
LogP3.96
Rot. Bonds3

About Sodium 3-(2,2,3,3,4,4,5,5,6,6-decafluoro-1-piperidinyl)-2,3,3-trifluoro-2-(trifluoromethyl)propanoate

Sodium 3-(2,2,3,3,4,4,5,5,6,6-decafluoro-1-piperidinyl)-2,3,3-trifluoro-2-(trifluoromethyl)propanoate (PubChem CID 126957410) has the molecular formula C9HF16NNaO2 and a molecular weight of 482.07 g/mol.

Molecular Properties

Compound NameSodium 3-(2,2,3,3,4,4,5,5,6,6-decafluoro-1-piperidinyl)-2,3,3-trifluoro-2-(trifluoromethyl)propanoate
PubChem CID126957410
Molecular FormulaC9HF16NNaO2
Molecular Weight482.07 g/mol
Exact Mass481.96
IUPAC Name—
SMILESO=C(O)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.[Na]
InChIInChI=1S/C9HF16NO2.Na/c10-2(1(27)28,6(17,18)19)7(20,21)26-8(22,23)4(13,14)3(11,12)5(15,16)9(26,24)25;/h(H,27,28);
InChIKeyMDPYEEFZYXJSRW-UHFFFAOYSA-N
XLogP3.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.07
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

potassium 2-[difluoro-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)methyl]-2,3,3,3-tetrafluoropropanoate
CID 3767193
(2S)-2,3,3,3-tetrafluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanoic acid
CID 98130159
3,3,3-trifluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)-2-(trifluoromethyl)propanoic acid
CID 88649885
sodium 4-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]benzenesulfonate
CID 129185121
2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroazepan-1-yl)-2,3,3,3-tetrafluoropropanoyl fluoride
CID 14249747
sodium 6-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]hexanoate
CID 130238272
2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)piperidine
CID 2776242
potassium 2,3,3,3-tetrafluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanoate
CID 5235810
2,2,3,3-tetrafluoro-3-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanal
CID 174910372
2,3,3,5,5,5-hexafluoro-2,4,4-tris(trifluoromethyl)pentanoic acid
CID 102507978
potassium 2,2,3,3-tetrafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)propanoate
CID 4220247
Pentafluoropropanoic acid sodium
CID 71650614

Frequently Asked Questions

What is the IUPAC name of Sodium 3-(2,2,3,3,4,4,5,5,6,6-decafluoro-1-piperidinyl)-2,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The IUPAC name of Sodium 3-(2,2,3,3,4,4,5,5,6,6-decafluoro-1-piperidinyl)-2,3,3-trifluoro-2-(trifluoromethyl)propanoate (CID 126957410) is not available.
What is the SMILES notation for Sodium 3-(2,2,3,3,4,4,5,5,6,6-decafluoro-1-piperidinyl)-2,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The canonical SMILES for Sodium 3-(2,2,3,3,4,4,5,5,6,6-decafluoro-1-piperidinyl)-2,3,3-trifluoro-2-(trifluoromethyl)propanoate is O=C(O)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.[Na].
What is the InChIKey of Sodium 3-(2,2,3,3,4,4,5,5,6,6-decafluoro-1-piperidinyl)-2,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The InChIKey is MDPYEEFZYXJSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HF16NO2.Na/c10-2(1(27)28,6(17,18)19)7(20,21)26-8(22,23)4(13,14)3(11,12)5(15,16)9(26,24)25;/h(H,27,28);.
What are the key properties of Sodium 3-(2,2,3,3,4,4,5,5,6,6-decafluoro-1-piperidinyl)-2,3,3-trifluoro-2-(trifluoromethyl)propanoate?
Sodium 3-(2,2,3,3,4,4,5,5,6,6-decafluoro-1-piperidinyl)-2,3,3-trifluoro-2-(trifluoromethyl)propanoate has a molecular weight of 482.07 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium 3-(2,2,3,3,4,4,5,5,6,6-decafluoro-1-piperidinyl)-2,3,3-trifluoro-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 126957410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).