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

C7H7F3O3 — CID 58112760

IUPACethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate
SMILESC=C(C(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C7H7F3O3/c1-3-13-6(12)4(2)5(11)7(8,9)10/h2-3H2,1H3
InChIKeyWZKZPRJEWJBUOJ-UHFFFAOYSA-N
MW196.12 g/mol
LogP1.24
Rot. Bonds3

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

ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate (PubChem CID 58112760) has the molecular formula C7H7F3O3 and a molecular weight of 196.12 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate
PubChem CID58112760
Molecular FormulaC7H7F3O3
Molecular Weight196.12 g/mol
Exact Mass196.03
IUPAC Nameethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate
SMILESC=C(C(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C7H7F3O3/c1-3-13-6(12)4(2)5(11)7(8,9)10/h2-3H2,1H3
InChIKeyWZKZPRJEWJBUOJ-UHFFFAOYSA-N
XLogP1.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.12
LogP ≤ 51.24
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate (CID 58112760) is ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate is C=C(C(=O)OCC)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate?
The InChIKey is WZKZPRJEWJBUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O3/c1-3-13-6(12)4(2)5(11)7(8,9)10/h2-3H2,1H3.
What are the key properties of ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate?
ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate has a molecular weight of 196.12 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate is sourced from PubChem (CID 58112760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).