ethyl (2E)-4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate

C7H8F3NO4 — CID 6373885

IUPACethyl (2E)-4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate
SMILESCCOC(=O)/C(=N/OC)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/b11-4+
InChIKeyWXKOOYQKNWFJEM-NYYWCZLTSA-N
MW227.14 g/mol
LogP0.68
Rot. Bonds4

About ethyl (2E)-4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate

ethyl (2E)-4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate (PubChem CID 6373885) has the molecular formula C7H8F3NO4 and a molecular weight of 227.14 g/mol. Its IUPAC name is ethyl (2E)-4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate
PubChem CID6373885
Molecular FormulaC7H8F3NO4
Molecular Weight227.14 g/mol
Exact Mass227.04
IUPAC Nameethyl (2E)-4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate
SMILESCCOC(=O)/C(=N/OC)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/b11-4+
InChIKeyWXKOOYQKNWFJEM-NYYWCZLTSA-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

CID 9570661
CID 9570661
CID 3722179
CID 3722179
CID 76181150
CID 76181150
CID 43493
CID 43493
CID 5361297
CID 5361297
CID 10797032
CID 10797032
CID 54071723
CID 54071723
CID 54511140
CID 54511140
CID 5904450
CID 5904450
CID 19774085
CID 19774085
CID 19774094
CID 19774094
CID 21746215
CID 21746215

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate?
The IUPAC name of ethyl (2E)-4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate (CID 6373885) is ethyl (2E)-4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate is CCOC(=O)/C(=N/OC)C(=O)C(F)(F)F.
What is the InChIKey of ethyl (2E)-4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate?
The InChIKey is WXKOOYQKNWFJEM-NYYWCZLTSA-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/b11-4+.
What are the key properties of ethyl (2E)-4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate?
ethyl (2E)-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 (2E)-4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate is sourced from PubChem (CID 6373885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).