sodium (Z)-4,4,5,5,6,6,6-heptafluoro-3-oxo-1-[3-(trifluoromethyl)phenyl]hex-1-en-1-olate

C13H5F10NaO2 — CID 23708704

IUPACsodium (Z)-4,4,5,5,6,6,6-heptafluoro-3-oxo-1-[3-(trifluoromethyl)phenyl]hex-1-en-1-olate
SMILESO=C(/C=C(\[O-])c1cccc(C(F)(F)F)c1)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C13H6F10O2.Na/c14-10(15,12(19,20)13(21,22)23)9(25)5-8(24)6-2-1-3-7(4-6)11(16,17)18;/h1-5,24H;/q;+1/p-1/b8-5-;
InChIKeyLCXXLYCUDHNKLJ-HGKIGUAWSA-M
MW406.15 g/mol
LogP0.81
Rot. Bonds4

About sodium (Z)-4,4,5,5,6,6,6-heptafluoro-3-oxo-1-[3-(trifluoromethyl)phenyl]hex-1-en-1-olate

sodium (Z)-4,4,5,5,6,6,6-heptafluoro-3-oxo-1-[3-(trifluoromethyl)phenyl]hex-1-en-1-olate (PubChem CID 23708704) has the molecular formula C13H5F10NaO2 and a molecular weight of 406.15 g/mol. Its IUPAC name is sodium (Z)-4,4,5,5,6,6,6-heptafluoro-3-oxo-1-[3-(trifluoromethyl)phenyl]hex-1-en-1-olate.

Molecular Properties

Compound Namesodium (Z)-4,4,5,5,6,6,6-heptafluoro-3-oxo-1-[3-(trifluoromethyl)phenyl]hex-1-en-1-olate
PubChem CID23708704
Molecular FormulaC13H5F10NaO2
Molecular Weight406.15 g/mol
Exact Mass406.00
IUPAC Namesodium (Z)-4,4,5,5,6,6,6-heptafluoro-3-oxo-1-[3-(trifluoromethyl)phenyl]hex-1-en-1-olate
SMILESO=C(/C=C(\[O-])c1cccc(C(F)(F)F)c1)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C13H6F10O2.Na/c14-10(15,12(19,20)13(21,22)23)9(25)5-8(24)6-2-1-3-7(4-6)11(16,17)18;/h1-5,24H;/q;+1/p-1/b8-5-;
InChIKeyLCXXLYCUDHNKLJ-HGKIGUAWSA-M
XLogP0.81
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.15
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-4,4,5,5,6,6,6-heptafluoro-3-oxo-1-[3-(trifluoromethyl)phenyl]hex-1-en-1-olate?
The IUPAC name of sodium (Z)-4,4,5,5,6,6,6-heptafluoro-3-oxo-1-[3-(trifluoromethyl)phenyl]hex-1-en-1-olate (CID 23708704) is sodium (Z)-4,4,5,5,6,6,6-heptafluoro-3-oxo-1-[3-(trifluoromethyl)phenyl]hex-1-en-1-olate.
What is the SMILES notation for sodium (Z)-4,4,5,5,6,6,6-heptafluoro-3-oxo-1-[3-(trifluoromethyl)phenyl]hex-1-en-1-olate?
The canonical SMILES for sodium (Z)-4,4,5,5,6,6,6-heptafluoro-3-oxo-1-[3-(trifluoromethyl)phenyl]hex-1-en-1-olate is O=C(/C=C(\[O-])c1cccc(C(F)(F)F)c1)C(F)(F)C(F)(F)C(F)(F)F.[Na+].
What is the InChIKey of sodium (Z)-4,4,5,5,6,6,6-heptafluoro-3-oxo-1-[3-(trifluoromethyl)phenyl]hex-1-en-1-olate?
The InChIKey is LCXXLYCUDHNKLJ-HGKIGUAWSA-M. The full InChI is InChI=1S/C13H6F10O2.Na/c14-10(15,12(19,20)13(21,22)23)9(25)5-8(24)6-2-1-3-7(4-6)11(16,17)18;/h1-5,24H;/q;+1/p-1/b8-5-;.
What are the key properties of sodium (Z)-4,4,5,5,6,6,6-heptafluoro-3-oxo-1-[3-(trifluoromethyl)phenyl]hex-1-en-1-olate?
sodium (Z)-4,4,5,5,6,6,6-heptafluoro-3-oxo-1-[3-(trifluoromethyl)phenyl]hex-1-en-1-olate has a molecular weight of 406.15 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-4,4,5,5,6,6,6-heptafluoro-3-oxo-1-[3-(trifluoromethyl)phenyl]hex-1-en-1-olate is sourced from PubChem (CID 23708704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).