sodium 1,1,1-trifluoro-4-(4-imidazol-1-ylphenyl)-4-oxobut-2-en-2-olate

C13H8F3N2NaO2 — CID 53396078

IUPACsodium 1,1,1-trifluoro-4-(4-imidazol-1-ylphenyl)-4-oxobut-2-en-2-olate
SMILESO=C(C=C([O-])C(F)(F)F)c1ccc(-n2ccnc2)cc1.[Na+]
InChIInChI=1S/C13H9F3N2O2.Na/c14-13(15,16)12(20)7-11(19)9-1-3-10(4-2-9)18-6-5-17-8-18;/h1-8,20H;/q;+1/p-1
InChIKeyAFGLFUKFCLULLV-UHFFFAOYSA-M
MW304.20 g/mol
LogP-1.13
Rot. Bonds3

About sodium 1,1,1-trifluoro-4-(4-imidazol-1-ylphenyl)-4-oxobut-2-en-2-olate

sodium 1,1,1-trifluoro-4-(4-imidazol-1-ylphenyl)-4-oxobut-2-en-2-olate (PubChem CID 53396078) has the molecular formula C13H8F3N2NaO2 and a molecular weight of 304.20 g/mol. Its IUPAC name is sodium 1,1,1-trifluoro-4-(4-imidazol-1-ylphenyl)-4-oxobut-2-en-2-olate.

Molecular Properties

Compound Namesodium 1,1,1-trifluoro-4-(4-imidazol-1-ylphenyl)-4-oxobut-2-en-2-olate
PubChem CID53396078
Molecular FormulaC13H8F3N2NaO2
Molecular Weight304.20 g/mol
Exact Mass304.04
IUPAC Namesodium 1,1,1-trifluoro-4-(4-imidazol-1-ylphenyl)-4-oxobut-2-en-2-olate
SMILESO=C(C=C([O-])C(F)(F)F)c1ccc(-n2ccnc2)cc1.[Na+]
InChIInChI=1S/C13H9F3N2O2.Na/c14-13(15,16)12(20)7-11(19)9-1-3-10(4-2-9)18-6-5-17-8-18;/h1-8,20H;/q;+1/p-1
InChIKeyAFGLFUKFCLULLV-UHFFFAOYSA-M
XLogP-1.13
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 5-1.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(E)-1-(4-fluorophenyl)-4-(4-imidazol-1-ylphenyl)but-2-ene-1,4-dione
CID 125485189
2,2,2-trifluoro-N-(4-imidazol-1-ylphenyl)acetamide
CID 110470971
(E)-3-(4-hydroxyphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 172994200
(E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 19541225
1-[4-[(Z)-1-fluoroprop-1-enyl]phenyl]imidazole
CID 173228165
2-(4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 69134424
(E)-1-(4-imidazol-1-ylphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 19541191
azetidin-1-yl-(4-imidazol-1-ylphenyl)methanone
CID 166196826
N-[(E)-hydroxyiminomethyl]-4-imidazol-1-ylbenzamide
CID 135478140
(E)-1-(4-imidazol-1-ylphenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 17022741
4-(4-imidazol-1-ylphenyl)-3-[(E)-prop-1-enyl]benzoic acid
CID 145051065
(4-imidazol-1-ylphenyl) acetate
CID 594823

Frequently Asked Questions

What is the IUPAC name of sodium 1,1,1-trifluoro-4-(4-imidazol-1-ylphenyl)-4-oxobut-2-en-2-olate?
The IUPAC name of sodium 1,1,1-trifluoro-4-(4-imidazol-1-ylphenyl)-4-oxobut-2-en-2-olate (CID 53396078) is sodium 1,1,1-trifluoro-4-(4-imidazol-1-ylphenyl)-4-oxobut-2-en-2-olate.
What is the SMILES notation for sodium 1,1,1-trifluoro-4-(4-imidazol-1-ylphenyl)-4-oxobut-2-en-2-olate?
The canonical SMILES for sodium 1,1,1-trifluoro-4-(4-imidazol-1-ylphenyl)-4-oxobut-2-en-2-olate is O=C(C=C([O-])C(F)(F)F)c1ccc(-n2ccnc2)cc1.[Na+].
What is the InChIKey of sodium 1,1,1-trifluoro-4-(4-imidazol-1-ylphenyl)-4-oxobut-2-en-2-olate?
The InChIKey is AFGLFUKFCLULLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9F3N2O2.Na/c14-13(15,16)12(20)7-11(19)9-1-3-10(4-2-9)18-6-5-17-8-18;/h1-8,20H;/q;+1/p-1.
What are the key properties of sodium 1,1,1-trifluoro-4-(4-imidazol-1-ylphenyl)-4-oxobut-2-en-2-olate?
sodium 1,1,1-trifluoro-4-(4-imidazol-1-ylphenyl)-4-oxobut-2-en-2-olate has a molecular weight of 304.20 g/mol, XLogP of -1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,1-trifluoro-4-(4-imidazol-1-ylphenyl)-4-oxobut-2-en-2-olate is sourced from PubChem (CID 53396078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).