ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate

C7H6ClF3O3 — CID 76566031

IUPACethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(=CCl)C(=O)C(F)(F)F
InChIInChI=1S/C7H6ClF3O3/c1-2-14-6(13)4(3-8)5(12)7(9,10)11/h3H,2H2,1H3
InChIKeyGJWVBGJHLLPIBR-UHFFFAOYSA-N
MW230.57 g/mol
LogP1.80
Rot. Bonds3

About ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate

ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 76566031) has the molecular formula C7H6ClF3O3 and a molecular weight of 230.57 g/mol. Its IUPAC name is ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate
PubChem CID76566031
Molecular FormulaC7H6ClF3O3
Molecular Weight230.57 g/mol
Exact Mass230.00
IUPAC Nameethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(=CCl)C(=O)C(F)(F)F
InChIInChI=1S/C7H6ClF3O3/c1-2-14-6(13)4(3-8)5(12)7(9,10)11/h3H,2H2,1H3
InChIKeyGJWVBGJHLLPIBR-UHFFFAOYSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.57
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate
CID 74965881
ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 134983172
ethyl 2-(chloromethylidene)-4,4-dicyano-3-methylbut-3-enoate
CID 76566029
ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
CID 174696365
ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate;ethyl 4,4,4-trifluoro-3-oxobutanoate
CID 160938422
ethyl (2Z,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 11403770
ethyl 3-fluoro-3-methyl-2-oxobutanoate
CID 10511185
ethyl (2E)-4,4,4-trifluoro-2-[(3-iodophenyl)methylidene]-3-oxobutanoate
CID 71605229
ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate
CID 150072714
ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
CID 154747063
ethyl 3-bromo-3,3-difluoro-2-oxopropanoate
CID 122363843
ethyl 2-(trifluoromethyl)pent-2-enoate
CID 141220106

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate (CID 76566031) is ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate is CCOC(=O)C(=CCl)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is GJWVBGJHLLPIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3O3/c1-2-14-6(13)4(3-8)5(12)7(9,10)11/h3H,2H2,1H3.
What are the key properties of ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate?
ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 230.57 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 76566031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).