ethyl (2E)-2-(difluoromethoxyimino)-3-oxobutanoate

C7H9F2NO4 — CID 19774094

IUPACethyl (2E)-2-(difluoromethoxyimino)-3-oxobutanoate
SMILESCCOC(=O)/C(=N/OC(F)F)C(C)=O
InChIInChI=1S/C7H9F2NO4/c1-3-13-6(12)5(4(2)11)10-14-7(8)9/h7H,3H2,1-2H3/b10-5+
InChIKeyBFTKFWYGFGAHSF-BJMVGYQFSA-N
MW209.15 g/mol
LogP0.73
Rot. Bonds5

About ethyl (2E)-2-(difluoromethoxyimino)-3-oxobutanoate

ethyl (2E)-2-(difluoromethoxyimino)-3-oxobutanoate (PubChem CID 19774094) has the molecular formula C7H9F2NO4 and a molecular weight of 209.15 g/mol. Its IUPAC name is ethyl (2E)-2-(difluoromethoxyimino)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(difluoromethoxyimino)-3-oxobutanoate
PubChem CID19774094
Molecular FormulaC7H9F2NO4
Molecular Weight209.15 g/mol
Exact Mass209.05
IUPAC Nameethyl (2E)-2-(difluoromethoxyimino)-3-oxobutanoate
SMILESCCOC(=O)/C(=N/OC(F)F)C(C)=O
InChIInChI=1S/C7H9F2NO4/c1-3-13-6(12)5(4(2)11)10-14-7(8)9/h7H,3H2,1-2H3/b10-5+
InChIKeyBFTKFWYGFGAHSF-BJMVGYQFSA-N
XLogP0.73
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.15
LogP ≤ 50.73
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(difluoromethoxyimino)-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-(difluoromethoxyimino)-3-oxobutanoate (CID 19774094) is ethyl (2E)-2-(difluoromethoxyimino)-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-(difluoromethoxyimino)-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-(difluoromethoxyimino)-3-oxobutanoate is CCOC(=O)/C(=N/OC(F)F)C(C)=O.
What is the InChIKey of ethyl (2E)-2-(difluoromethoxyimino)-3-oxobutanoate?
The InChIKey is BFTKFWYGFGAHSF-BJMVGYQFSA-N. The full InChI is InChI=1S/C7H9F2NO4/c1-3-13-6(12)5(4(2)11)10-14-7(8)9/h7H,3H2,1-2H3/b10-5+.
What are the key properties of ethyl (2E)-2-(difluoromethoxyimino)-3-oxobutanoate?
ethyl (2E)-2-(difluoromethoxyimino)-3-oxobutanoate has a molecular weight of 209.15 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(difluoromethoxyimino)-3-oxobutanoate is sourced from PubChem (CID 19774094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).