ethyl (2E)-2-benzylidene-4,4-difluoro-3-oxobutanoate

C13H12F2O3 — CID 135393636

IUPACethyl (2E)-2-benzylidene-4,4-difluoro-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1ccccc1)C(=O)C(F)F
InChIInChI=1S/C13H12F2O3/c1-2-18-13(17)10(11(16)12(14)15)8-9-6-4-3-5-7-9/h3-8,12H,2H2,1H3/b10-8+
InChIKeyUFUKIWFNPIQSQF-CSKARUKUSA-N
MW254.23 g/mol
LogP2.47
Rot. Bonds5

About ethyl (2E)-2-benzylidene-4,4-difluoro-3-oxobutanoate

ethyl (2E)-2-benzylidene-4,4-difluoro-3-oxobutanoate (PubChem CID 135393636) has the molecular formula C13H12F2O3 and a molecular weight of 254.23 g/mol. Its IUPAC name is ethyl (2E)-2-benzylidene-4,4-difluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-benzylidene-4,4-difluoro-3-oxobutanoate
PubChem CID135393636
Molecular FormulaC13H12F2O3
Molecular Weight254.23 g/mol
Exact Mass254.08
IUPAC Nameethyl (2E)-2-benzylidene-4,4-difluoro-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1ccccc1)C(=O)C(F)F
InChIInChI=1S/C13H12F2O3/c1-2-18-13(17)10(11(16)12(14)15)8-9-6-4-3-5-7-9/h3-8,12H,2H2,1H3/b10-8+
InChIKeyUFUKIWFNPIQSQF-CSKARUKUSA-N
XLogP2.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.47
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 (2E)-2-benzylidene-4,4-difluoro-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-benzylidene-4,4-difluoro-3-oxobutanoate (CID 135393636) is ethyl (2E)-2-benzylidene-4,4-difluoro-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-benzylidene-4,4-difluoro-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-benzylidene-4,4-difluoro-3-oxobutanoate is CCOC(=O)/C(=C/c1ccccc1)C(=O)C(F)F.
What is the InChIKey of ethyl (2E)-2-benzylidene-4,4-difluoro-3-oxobutanoate?
The InChIKey is UFUKIWFNPIQSQF-CSKARUKUSA-N. The full InChI is InChI=1S/C13H12F2O3/c1-2-18-13(17)10(11(16)12(14)15)8-9-6-4-3-5-7-9/h3-8,12H,2H2,1H3/b10-8+.
What are the key properties of ethyl (2E)-2-benzylidene-4,4-difluoro-3-oxobutanoate?
ethyl (2E)-2-benzylidene-4,4-difluoro-3-oxobutanoate has a molecular weight of 254.23 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-benzylidene-4,4-difluoro-3-oxobutanoate is sourced from PubChem (CID 135393636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).