sodium (Z)-1,1,1,5,5,5-hexafluoro-4-prop-2-enyliminopent-2-en-2-olate

C8H6F6NNaO — CID 100988570

IUPACsodium (Z)-1,1,1,5,5,5-hexafluoro-4-prop-2-enyliminopent-2-en-2-olate
SMILESC=CC/N=C(\C=C(/[O-])C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C8H7F6NO.Na/c1-2-3-15-5(7(9,10)11)4-6(16)8(12,13)14;/h2,4,16H,1,3H2;/q;+1/p-1/b6-4-,15-5+;
InChIKeyPTDHXHKXXGKDHE-XNDXWMNFSA-M
MW269.12 g/mol
LogP-1.01
Rot. Bonds3

About sodium (Z)-1,1,1,5,5,5-hexafluoro-4-prop-2-enyliminopent-2-en-2-olate

sodium (Z)-1,1,1,5,5,5-hexafluoro-4-prop-2-enyliminopent-2-en-2-olate (PubChem CID 100988570) has the molecular formula C8H6F6NNaO and a molecular weight of 269.12 g/mol. Its IUPAC name is sodium (Z)-1,1,1,5,5,5-hexafluoro-4-prop-2-enyliminopent-2-en-2-olate.

Molecular Properties

Compound Namesodium (Z)-1,1,1,5,5,5-hexafluoro-4-prop-2-enyliminopent-2-en-2-olate
PubChem CID100988570
Molecular FormulaC8H6F6NNaO
Molecular Weight269.12 g/mol
Exact Mass269.03
IUPAC Namesodium (Z)-1,1,1,5,5,5-hexafluoro-4-prop-2-enyliminopent-2-en-2-olate
SMILESC=CC/N=C(\C=C(/[O-])C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C8H7F6NO.Na/c1-2-3-15-5(7(9,10)11)4-6(16)8(12,13)14;/h2,4,16H,1,3H2;/q;+1/p-1/b6-4-,15-5+;
InChIKeyPTDHXHKXXGKDHE-XNDXWMNFSA-M
XLogP-1.01
TPSA35.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.12
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium (Z)-1,1,1,5,5,5-hexafluoro-4-methyliminopent-2-en-2-olate
CID 100988569
sodium (Z)-4-butylimino-1,1,1,5,5,5-hexafluoropent-2-en-2-olate
CID 100988572

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1,1,1,5,5,5-hexafluoro-4-prop-2-enyliminopent-2-en-2-olate?
The IUPAC name of sodium (Z)-1,1,1,5,5,5-hexafluoro-4-prop-2-enyliminopent-2-en-2-olate (CID 100988570) is sodium (Z)-1,1,1,5,5,5-hexafluoro-4-prop-2-enyliminopent-2-en-2-olate.
What is the SMILES notation for sodium (Z)-1,1,1,5,5,5-hexafluoro-4-prop-2-enyliminopent-2-en-2-olate?
The canonical SMILES for sodium (Z)-1,1,1,5,5,5-hexafluoro-4-prop-2-enyliminopent-2-en-2-olate is C=CC/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-prop-2-enyliminopent-2-en-2-olate?
The InChIKey is PTDHXHKXXGKDHE-XNDXWMNFSA-M. The full InChI is InChI=1S/C8H7F6NO.Na/c1-2-3-15-5(7(9,10)11)4-6(16)8(12,13)14;/h2,4,16H,1,3H2;/q;+1/p-1/b6-4-,15-5+;.
What are the key properties of sodium (Z)-1,1,1,5,5,5-hexafluoro-4-prop-2-enyliminopent-2-en-2-olate?
sodium (Z)-1,1,1,5,5,5-hexafluoro-4-prop-2-enyliminopent-2-en-2-olate has a molecular weight of 269.12 g/mol, XLogP of -1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1,1,1,5,5,5-hexafluoro-4-prop-2-enyliminopent-2-en-2-olate is sourced from PubChem (CID 100988570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).