sodium (Z)-1,1,1-trifluoro-4-oxo-4-(2,4,6-trimethylphenyl)but-2-en-2-olate

C13H12F3NaO2 — CID 23670626

IUPACsodium (Z)-1,1,1-trifluoro-4-oxo-4-(2,4,6-trimethylphenyl)but-2-en-2-olate
SMILESCc1cc(C)c(C(=O)/C=C(\[O-])C(F)(F)F)c(C)c1.[Na+]
InChIInChI=1S/C13H13F3O2.Na/c1-7-4-8(2)12(9(3)5-7)10(17)6-11(18)13(14,15)16;/h4-6,18H,1-3H3;/q;+1/p-1/b11-6-;
InChIKeyWOVHJPWHTTVISL-AVHZNCSWSA-M
MW280.22 g/mol
LogP-0.39
Rot. Bonds2

About sodium (Z)-1,1,1-trifluoro-4-oxo-4-(2,4,6-trimethylphenyl)but-2-en-2-olate

sodium (Z)-1,1,1-trifluoro-4-oxo-4-(2,4,6-trimethylphenyl)but-2-en-2-olate (PubChem CID 23670626) has the molecular formula C13H12F3NaO2 and a molecular weight of 280.22 g/mol. Its IUPAC name is sodium (Z)-1,1,1-trifluoro-4-oxo-4-(2,4,6-trimethylphenyl)but-2-en-2-olate.

Molecular Properties

Compound Namesodium (Z)-1,1,1-trifluoro-4-oxo-4-(2,4,6-trimethylphenyl)but-2-en-2-olate
PubChem CID23670626
Molecular FormulaC13H12F3NaO2
Molecular Weight280.22 g/mol
Exact Mass280.07
IUPAC Namesodium (Z)-1,1,1-trifluoro-4-oxo-4-(2,4,6-trimethylphenyl)but-2-en-2-olate
SMILESCc1cc(C)c(C(=O)/C=C(\[O-])C(F)(F)F)c(C)c1.[Na+]
InChIInChI=1S/C13H13F3O2.Na/c1-7-4-8(2)12(9(3)5-7)10(17)6-11(18)13(14,15)16;/h4-6,18H,1-3H3;/q;+1/p-1/b11-6-;
InChIKeyWOVHJPWHTTVISL-AVHZNCSWSA-M
XLogP-0.39
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 5-0.39
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'}

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1,1,1-trifluoro-4-oxo-4-(2,4,6-trimethylphenyl)but-2-en-2-olate?
The IUPAC name of sodium (Z)-1,1,1-trifluoro-4-oxo-4-(2,4,6-trimethylphenyl)but-2-en-2-olate (CID 23670626) is sodium (Z)-1,1,1-trifluoro-4-oxo-4-(2,4,6-trimethylphenyl)but-2-en-2-olate.
What is the SMILES notation for sodium (Z)-1,1,1-trifluoro-4-oxo-4-(2,4,6-trimethylphenyl)but-2-en-2-olate?
The canonical SMILES for sodium (Z)-1,1,1-trifluoro-4-oxo-4-(2,4,6-trimethylphenyl)but-2-en-2-olate is Cc1cc(C)c(C(=O)/C=C(\[O-])C(F)(F)F)c(C)c1.[Na+].
What is the InChIKey of sodium (Z)-1,1,1-trifluoro-4-oxo-4-(2,4,6-trimethylphenyl)but-2-en-2-olate?
The InChIKey is WOVHJPWHTTVISL-AVHZNCSWSA-M. The full InChI is InChI=1S/C13H13F3O2.Na/c1-7-4-8(2)12(9(3)5-7)10(17)6-11(18)13(14,15)16;/h4-6,18H,1-3H3;/q;+1/p-1/b11-6-;.
What are the key properties of sodium (Z)-1,1,1-trifluoro-4-oxo-4-(2,4,6-trimethylphenyl)but-2-en-2-olate?
sodium (Z)-1,1,1-trifluoro-4-oxo-4-(2,4,6-trimethylphenyl)but-2-en-2-olate has a molecular weight of 280.22 g/mol, XLogP of -0.39, 2 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-trifluoro-4-oxo-4-(2,4,6-trimethylphenyl)but-2-en-2-olate is sourced from PubChem (CID 23670626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).