sodium (Z)-4-butylimino-1,1,1,5,5,5-hexafluoropent-2-en-2-olate

C9H10F6NNaO — CID 100988572

IUPACsodium (Z)-4-butylimino-1,1,1,5,5,5-hexafluoropent-2-en-2-olate
SMILESCCCC/N=C(\C=C(/[O-])C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C9H11F6NO.Na/c1-2-3-4-16-6(8(10,11)12)5-7(17)9(13,14)15;/h5,17H,2-4H2,1H3;/q;+1/p-1/b7-5-,16-6+;
InChIKeyNJVSZTBHCNIAHF-UJVNGJNASA-M
MW285.16 g/mol
LogP-0.40
Rot. Bonds4

About sodium (Z)-4-butylimino-1,1,1,5,5,5-hexafluoropent-2-en-2-olate

sodium (Z)-4-butylimino-1,1,1,5,5,5-hexafluoropent-2-en-2-olate (PubChem CID 100988572) has the molecular formula C9H10F6NNaO and a molecular weight of 285.16 g/mol. Its IUPAC name is sodium (Z)-4-butylimino-1,1,1,5,5,5-hexafluoropent-2-en-2-olate.

Molecular Properties

Compound Namesodium (Z)-4-butylimino-1,1,1,5,5,5-hexafluoropent-2-en-2-olate
PubChem CID100988572
Molecular FormulaC9H10F6NNaO
Molecular Weight285.16 g/mol
Exact Mass285.06
IUPAC Namesodium (Z)-4-butylimino-1,1,1,5,5,5-hexafluoropent-2-en-2-olate
SMILESCCCC/N=C(\C=C(/[O-])C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C9H11F6NO.Na/c1-2-3-4-16-6(8(10,11)12)5-7(17)9(13,14)15;/h5,17H,2-4H2,1H3;/q;+1/p-1/b7-5-,16-6+;
InChIKeyNJVSZTBHCNIAHF-UJVNGJNASA-M
XLogP-0.40
TPSA35.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.16
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

copper (Z)-1,1,1-trifluoro-4-[2-[[(Z)-5,5,5-trifluoro-4-oxidopent-3-en-2-ylidene]amino]propylimino]pent-2-en-2-olate
CID 6537109
sodium (Z)-1,1,1,5,5,5-hexafluoro-4-methyliminopent-2-en-2-olate
CID 100988569
sodium (Z)-1,1,1,5,5,5-hexafluoro-4-prop-2-enyliminopent-2-en-2-olate
CID 100988570
sodium (Z)-1,1,1,5,5,5-hexafluoro-4-(2-methoxyethylimino)pent-2-en-2-olate
CID 100988571
Copper(2+) 2,2'-(ethane-1,2-diyldiazanylylidene)bis(5,5,5-trifluoropentan-3-id-4-one)
CID 138399478

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-4-butylimino-1,1,1,5,5,5-hexafluoropent-2-en-2-olate?
The IUPAC name of sodium (Z)-4-butylimino-1,1,1,5,5,5-hexafluoropent-2-en-2-olate (CID 100988572) is sodium (Z)-4-butylimino-1,1,1,5,5,5-hexafluoropent-2-en-2-olate.
What is the SMILES notation for sodium (Z)-4-butylimino-1,1,1,5,5,5-hexafluoropent-2-en-2-olate?
The canonical SMILES for sodium (Z)-4-butylimino-1,1,1,5,5,5-hexafluoropent-2-en-2-olate is CCCC/N=C(\C=C(/[O-])C(F)(F)F)C(F)(F)F.[Na+].
What is the InChIKey of sodium (Z)-4-butylimino-1,1,1,5,5,5-hexafluoropent-2-en-2-olate?
The InChIKey is NJVSZTBHCNIAHF-UJVNGJNASA-M. The full InChI is InChI=1S/C9H11F6NO.Na/c1-2-3-4-16-6(8(10,11)12)5-7(17)9(13,14)15;/h5,17H,2-4H2,1H3;/q;+1/p-1/b7-5-,16-6+;.
What are the key properties of sodium (Z)-4-butylimino-1,1,1,5,5,5-hexafluoropent-2-en-2-olate?
sodium (Z)-4-butylimino-1,1,1,5,5,5-hexafluoropent-2-en-2-olate has a molecular weight of 285.16 g/mol, XLogP of -0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-4-butylimino-1,1,1,5,5,5-hexafluoropent-2-en-2-olate is sourced from PubChem (CID 100988572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).