ethyl 4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate

C7H8F3NO4 — CID 3722179

IUPACethyl 4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate
SMILESCCOC(=O)C(=NOC)C(=O)C(F)(F)F
InChIInChI=1S/C7H8F3NO4/c1-3-15-6(13)4(11-14-2)5(12)7(8,9)10/h3H2,1-2H3
InChIKeyWXKOOYQKNWFJEM-UHFFFAOYSA-N
MW227.14 g/mol
LogP0.68
Rot. Bonds4

About ethyl 4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate

ethyl 4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate (PubChem CID 3722179) has the molecular formula C7H8F3NO4 and a molecular weight of 227.14 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate
PubChem CID3722179
Molecular FormulaC7H8F3NO4
Molecular Weight227.14 g/mol
Exact Mass227.04
IUPAC Nameethyl 4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate
SMILESCCOC(=O)C(=NOC)C(=O)C(F)(F)F
InChIInChI=1S/C7H8F3NO4/c1-3-15-6(13)4(11-14-2)5(12)7(8,9)10/h3H2,1-2H3
InChIKeyWXKOOYQKNWFJEM-UHFFFAOYSA-N
XLogP0.68
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.14
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl (2E)-2-(methoxyimino)-3-oxobutanoate
CID 9570661
Ethyl 2-diazo-4,4,4-trifluoro-3-oxobutanoate
CID 76181150
Ethyl (2Z)-2-methoxyimino-3-oxo-butanoate
CID 43493
(Z)-2-(Methoxyimino)-3-oxo-butanoic Acid Ethyl Ester
CID 5361297
(Z)-2-(Methoxyimino)-3-oxobutanoic Acid Methyl Ester
CID 10797032
Methyl 2-methoxyimino-3-oxobutanoate
CID 54071723
Ethyl 2-ethoxyimino-3-oxobutyrate
CID 54511140
ethyl (2Z)-4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate
CID 5904450
(2Z)-2-(difluoromethoxyimino)-3-oxobutanoic acid
CID 19774085
ethyl (2E)-2-(difluoromethoxyimino)-3-oxobutanoate
CID 19774094
Dimethyl 2-(2,2-difluoroethoxyimino)propanedioate
CID 21746215
ethyl (2E)-2-(2-fluorocyclopropyl)oxyimino-3-oxobutanoate
CID 22156261

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate (CID 3722179) is ethyl 4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate is CCOC(=O)C(=NOC)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate?
The InChIKey is WXKOOYQKNWFJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO4/c1-3-15-6(13)4(11-14-2)5(12)7(8,9)10/h3H2,1-2H3.
What are the key properties of ethyl 4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate?
ethyl 4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate has a molecular weight of 227.14 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate is sourced from PubChem (CID 3722179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).