sodium (Z)-1,1,1,5,5,5-hexafluoro-4-(2-methoxyethylimino)pent-2-en-2-olate

C8H8F6NNaO2 — CID 100988571

IUPACsodium (Z)-1,1,1,5,5,5-hexafluoro-4-(2-methoxyethylimino)pent-2-en-2-olate
SMILESCOCC/N=C(\C=C(/[O-])C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C8H9F6NO2.Na/c1-17-3-2-15-5(7(9,10)11)4-6(16)8(12,13)14;/h4,16H,2-3H2,1H3;/q;+1/p-1/b6-4-,15-5+;
InChIKeyKYTMSBOSPRPPKA-XNDXWMNFSA-M
MW287.14 g/mol
LogP-1.55
Rot. Bonds4

About sodium (Z)-1,1,1,5,5,5-hexafluoro-4-(2-methoxyethylimino)pent-2-en-2-olate

sodium (Z)-1,1,1,5,5,5-hexafluoro-4-(2-methoxyethylimino)pent-2-en-2-olate (PubChem CID 100988571) has the molecular formula C8H8F6NNaO2 and a molecular weight of 287.14 g/mol. Its IUPAC name is sodium (Z)-1,1,1,5,5,5-hexafluoro-4-(2-methoxyethylimino)pent-2-en-2-olate.

Molecular Properties

Compound Namesodium (Z)-1,1,1,5,5,5-hexafluoro-4-(2-methoxyethylimino)pent-2-en-2-olate
PubChem CID100988571
Molecular FormulaC8H8F6NNaO2
Molecular Weight287.14 g/mol
Exact Mass287.04
IUPAC Namesodium (Z)-1,1,1,5,5,5-hexafluoro-4-(2-methoxyethylimino)pent-2-en-2-olate
SMILESCOCC/N=C(\C=C(/[O-])C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C8H9F6NO2.Na/c1-17-3-2-15-5(7(9,10)11)4-6(16)8(12,13)14;/h4,16H,2-3H2,1H3;/q;+1/p-1/b6-4-,15-5+;
InChIKeyKYTMSBOSPRPPKA-XNDXWMNFSA-M
XLogP-1.55
TPSA44.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 5-1.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1,1,1,5,5,5-hexafluoro-4-(2-methoxyethylimino)pent-2-en-2-olate?
The IUPAC name of sodium (Z)-1,1,1,5,5,5-hexafluoro-4-(2-methoxyethylimino)pent-2-en-2-olate (CID 100988571) is sodium (Z)-1,1,1,5,5,5-hexafluoro-4-(2-methoxyethylimino)pent-2-en-2-olate.
What is the SMILES notation for sodium (Z)-1,1,1,5,5,5-hexafluoro-4-(2-methoxyethylimino)pent-2-en-2-olate?
The canonical SMILES for sodium (Z)-1,1,1,5,5,5-hexafluoro-4-(2-methoxyethylimino)pent-2-en-2-olate is COCC/N=C(\C=C(/[O-])C(F)(F)F)C(F)(F)F.[Na+].
What is the InChIKey of sodium (Z)-1,1,1,5,5,5-hexafluoro-4-(2-methoxyethylimino)pent-2-en-2-olate?
The InChIKey is KYTMSBOSPRPPKA-XNDXWMNFSA-M. The full InChI is InChI=1S/C8H9F6NO2.Na/c1-17-3-2-15-5(7(9,10)11)4-6(16)8(12,13)14;/h4,16H,2-3H2,1H3;/q;+1/p-1/b6-4-,15-5+;.
What are the key properties of sodium (Z)-1,1,1,5,5,5-hexafluoro-4-(2-methoxyethylimino)pent-2-en-2-olate?
sodium (Z)-1,1,1,5,5,5-hexafluoro-4-(2-methoxyethylimino)pent-2-en-2-olate has a molecular weight of 287.14 g/mol, XLogP of -1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1,1,1,5,5,5-hexafluoro-4-(2-methoxyethylimino)pent-2-en-2-olate is sourced from PubChem (CID 100988571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).