3-ethoxy-2,2-difluoro-3-oxopropanoate

C5H5F2O4- — CID 154057917

IUPAC3-ethoxy-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)[O-]
InChIInChI=1S/C5H6F2O4/c1-2-11-4(10)5(6,7)3(8)9/h2H2,1H3,(H,8,9)/p-1
InChIKeyFIUWHFOSVAXXFV-UHFFFAOYSA-M
MW167.09 g/mol
LogP-1.07
Rot. Bonds3

About 3-ethoxy-2,2-difluoro-3-oxopropanoate

3-ethoxy-2,2-difluoro-3-oxopropanoate (PubChem CID 154057917) has the molecular formula C5H5F2O4- and a molecular weight of 167.09 g/mol. Its IUPAC name is 3-ethoxy-2,2-difluoro-3-oxopropanoate.

Molecular Properties

Compound Name3-ethoxy-2,2-difluoro-3-oxopropanoate
PubChem CID154057917
Molecular FormulaC5H5F2O4-
Molecular Weight167.09 g/mol
Exact Mass167.02
IUPAC Name3-ethoxy-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)[O-]
InChIInChI=1S/C5H6F2O4/c1-2-11-4(10)5(6,7)3(8)9/h2H2,1H3,(H,8,9)/p-1
InChIKeyFIUWHFOSVAXXFV-UHFFFAOYSA-M
XLogP-1.07
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.09
LogP ≤ 5-1.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-carboxylato-2,2-difluoroacetyl)oxyethoxy]-2,2-difluoro-3-oxopropanoate
CID 58616418
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
ethyl 2-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2-difluoroacetate
CID 13141611
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
ethyl 2-dimethylsilyl-2-fluoropropanoate
CID 154177182
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl 4-ethyl-2,2-difluoro-4-methoxy-3-oxohexanoate
CID 116774875
ethyl 2,2-difluoro-4-methoxybutanoate
CID 154655517
ethyl 2,2-difluoro-3-oxo-3-pyrrolidin-1-ylpropanoate
CID 121234650
ethyl 4-ethoxy-2,2-difluoro-4-methyl-3-oxohexanoate
CID 116774851
2,2-difluoro-3-oxopentanoate
CID 154067927

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-difluoro-3-oxopropanoate?
The IUPAC name of 3-ethoxy-2,2-difluoro-3-oxopropanoate (CID 154057917) is 3-ethoxy-2,2-difluoro-3-oxopropanoate.
What is the SMILES notation for 3-ethoxy-2,2-difluoro-3-oxopropanoate?
The canonical SMILES for 3-ethoxy-2,2-difluoro-3-oxopropanoate is CCOC(=O)C(F)(F)C(=O)[O-].
What is the InChIKey of 3-ethoxy-2,2-difluoro-3-oxopropanoate?
The InChIKey is FIUWHFOSVAXXFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6F2O4/c1-2-11-4(10)5(6,7)3(8)9/h2H2,1H3,(H,8,9)/p-1.
What are the key properties of 3-ethoxy-2,2-difluoro-3-oxopropanoate?
3-ethoxy-2,2-difluoro-3-oxopropanoate has a molecular weight of 167.09 g/mol, XLogP of -1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,2-difluoro-3-oxopropanoate is sourced from PubChem (CID 154057917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).