lithium 4-ethoxy-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate

C13H9F4LiO4 — CID 67153531

IUPAClithium 4-ethoxy-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate
SMILESCCOC(=O)C(=O)C=C([O-])c1ccc(F)c(C(F)(F)F)c1.[Li+]
InChIInChI=1S/C13H10F4O4.Li/c1-2-21-12(20)11(19)6-10(18)7-3-4-9(14)8(5-7)13(15,16)17;/h3-6,18H,2H2,1H3;/q;+1/p-1
InChIKeyYLMHRXXXXNOBMQ-UHFFFAOYSA-M
MW312.14 g/mol
LogP-1.32
Rot. Bonds4

About lithium 4-ethoxy-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate

lithium 4-ethoxy-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate (PubChem CID 67153531) has the molecular formula C13H9F4LiO4 and a molecular weight of 312.14 g/mol. Its IUPAC name is lithium 4-ethoxy-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate.

Molecular Properties

Compound Namelithium 4-ethoxy-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate
PubChem CID67153531
Molecular FormulaC13H9F4LiO4
Molecular Weight312.14 g/mol
Exact Mass312.06
IUPAC Namelithium 4-ethoxy-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate
SMILESCCOC(=O)C(=O)C=C([O-])c1ccc(F)c(C(F)(F)F)c1.[Li+]
InChIInChI=1S/C13H10F4O4.Li/c1-2-21-12(20)11(19)6-10(18)7-3-4-9(14)8(5-7)13(15,16)17;/h3-6,18H,2H2,1H3;/q;+1/p-1
InChIKeyYLMHRXXXXNOBMQ-UHFFFAOYSA-M
XLogP-1.32
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 5-1.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate
CID 58277291
lithium (Z)-4-ethoxy-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate
CID 58277456
lithium (E)-1-(3,5-difluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 67153346
lithium (Z)-1-(3,5-difluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 58277321
sodium (Z)-1-(4-chloro-3-methylphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 158594045
lithium (Z)-1-(3-bromo-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 58277410
lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate
CID 67153516
lithium (Z)-1-(2-chloro-4-pyridinyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 140670995
lithium 1-(2,3-difluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 67153480
4-fluoro-3-(trifluoromethyl)benzoate
CID 6921666
lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
CID 173049773
lithium (Z)-1-(3-bromo-5-methoxyphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 140670992

Frequently Asked Questions

What is the IUPAC name of lithium 4-ethoxy-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate?
The IUPAC name of lithium 4-ethoxy-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate (CID 67153531) is lithium 4-ethoxy-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate.
What is the SMILES notation for lithium 4-ethoxy-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate?
The canonical SMILES for lithium 4-ethoxy-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate is CCOC(=O)C(=O)C=C([O-])c1ccc(F)c(C(F)(F)F)c1.[Li+].
What is the InChIKey of lithium 4-ethoxy-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate?
The InChIKey is YLMHRXXXXNOBMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10F4O4.Li/c1-2-21-12(20)11(19)6-10(18)7-3-4-9(14)8(5-7)13(15,16)17;/h3-6,18H,2H2,1H3;/q;+1/p-1.
What are the key properties of lithium 4-ethoxy-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate?
lithium 4-ethoxy-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate has a molecular weight of 312.14 g/mol, XLogP of -1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-ethoxy-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate is sourced from PubChem (CID 67153531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).