ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate

C9H11BrF2O4 — CID 154747063

IUPACethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
SMILESCCOC=C(C(=O)OCC)C(=O)C(F)(F)Br
InChIInChI=1S/C9H11BrF2O4/c1-3-15-5-6(8(14)16-4-2)7(13)9(10,11)12/h5H,3-4H2,1-2H3
InChIKeyZQSXTLWQYJQEFQ-UHFFFAOYSA-N
MW301.08 g/mol
LogP2.03
Rot. Bonds6

About ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate

ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate (PubChem CID 154747063) has the molecular formula C9H11BrF2O4 and a molecular weight of 301.08 g/mol. Its IUPAC name is ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
PubChem CID154747063
Molecular FormulaC9H11BrF2O4
Molecular Weight301.08 g/mol
Exact Mass299.98
IUPAC Nameethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
SMILESCCOC=C(C(=O)OCC)C(=O)C(F)(F)Br
InChIInChI=1S/C9H11BrF2O4/c1-3-15-5-6(8(14)16-4-2)7(13)9(10,11)12/h5H,3-4H2,1-2H3
InChIKeyZQSXTLWQYJQEFQ-UHFFFAOYSA-N
XLogP2.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.08
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 3-bromo-3,3-difluoro-2-oxopropanoate
CID 122363843
ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate;ethyl 4,4,4-trifluoro-3-oxobutanoate
CID 160938422
ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
CID 10774397
diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate
CID 158311966
ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate
CID 74965881
ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate
CID 165050811
triethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate
CID 71332704
ethyl 2-methyl-3-(2,2,2-trifluoroacetyl)oxyprop-2-enoate
CID 57075725
ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 134983172
ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
CID 3034576
ethyl 3-ethoxy-2-[2,3,4-trifluoro-6-(trifluoromethyl)benzoyl]prop-2-enoate
CID 54075314
ethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate
CID 142510711

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate?
The IUPAC name of ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate (CID 154747063) is ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate.
What is the SMILES notation for ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate?
The canonical SMILES for ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate is CCOC=C(C(=O)OCC)C(=O)C(F)(F)Br.
What is the InChIKey of ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate?
The InChIKey is ZQSXTLWQYJQEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF2O4/c1-3-15-5-6(8(14)16-4-2)7(13)9(10,11)12/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate?
ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate has a molecular weight of 301.08 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate is sourced from PubChem (CID 154747063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).