ethyl 4,4-difluoro-2-(methyliminomethyl)-3-oxobutanoate

C8H11F2NO3 — CID 91447933

IUPACethyl 4,4-difluoro-2-(methyliminomethyl)-3-oxobutanoate
SMILESCCOC(=O)C(/C=N/C)C(=O)C(F)F
InChIInChI=1S/C8H11F2NO3/c1-3-14-8(13)5(4-11-2)6(12)7(9)10/h4-5,7H,3H2,1-2H3/b11-4+
InChIKeyVWQPFSKKQOQOGP-NYYWCZLTSA-N
MW207.18 g/mol
LogP0.70
Rot. Bonds5

About ethyl 4,4-difluoro-2-(methyliminomethyl)-3-oxobutanoate

ethyl 4,4-difluoro-2-(methyliminomethyl)-3-oxobutanoate (PubChem CID 91447933) has the molecular formula C8H11F2NO3 and a molecular weight of 207.18 g/mol. Its IUPAC name is ethyl 4,4-difluoro-2-(methyliminomethyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-2-(methyliminomethyl)-3-oxobutanoate
PubChem CID91447933
Molecular FormulaC8H11F2NO3
Molecular Weight207.18 g/mol
Exact Mass207.07
IUPAC Nameethyl 4,4-difluoro-2-(methyliminomethyl)-3-oxobutanoate
SMILESCCOC(=O)C(/C=N/C)C(=O)C(F)F
InChIInChI=1S/C8H11F2NO3/c1-3-14-8(13)5(4-11-2)6(12)7(9)10/h4-5,7H,3H2,1-2H3/b11-4+
InChIKeyVWQPFSKKQOQOGP-NYYWCZLTSA-N
XLogP0.70
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-3-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)butanoate
CID 130415074
Methyl 3-oxo-2-(propyliminomethyl)butanoate
CID 91575217
(2-Ethoxycarbonyl-3-oxobutylidene)-dimethylazanium
CID 123314001
Methyl 2-(methyliminomethyl)-3-oxobutanoate
CID 123481722
Ethyl 2-(butan-2-yliminomethyl)-3-oxobutanoate
CID 123878549

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-2-(methyliminomethyl)-3-oxobutanoate?
The IUPAC name of ethyl 4,4-difluoro-2-(methyliminomethyl)-3-oxobutanoate (CID 91447933) is ethyl 4,4-difluoro-2-(methyliminomethyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4,4-difluoro-2-(methyliminomethyl)-3-oxobutanoate?
The canonical SMILES for ethyl 4,4-difluoro-2-(methyliminomethyl)-3-oxobutanoate is CCOC(=O)C(/C=N/C)C(=O)C(F)F.
What is the InChIKey of ethyl 4,4-difluoro-2-(methyliminomethyl)-3-oxobutanoate?
The InChIKey is VWQPFSKKQOQOGP-NYYWCZLTSA-N. The full InChI is InChI=1S/C8H11F2NO3/c1-3-14-8(13)5(4-11-2)6(12)7(9)10/h4-5,7H,3H2,1-2H3/b11-4+.
What are the key properties of ethyl 4,4-difluoro-2-(methyliminomethyl)-3-oxobutanoate?
ethyl 4,4-difluoro-2-(methyliminomethyl)-3-oxobutanoate has a molecular weight of 207.18 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-2-(methyliminomethyl)-3-oxobutanoate is sourced from PubChem (CID 91447933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).