ethyl 3-bromo-3,3-difluoro-2-oxopropanoate

C5H5BrF2O3 — CID 122363843

IUPACethyl 3-bromo-3,3-difluoro-2-oxopropanoate
SMILESCCOC(=O)C(=O)C(F)(F)Br
InChIInChI=1S/C5H5BrF2O3/c1-2-11-4(10)3(9)5(6,7)8/h2H2,1H3
InChIKeyAVKCWAOIWAATQY-UHFFFAOYSA-N
MW230.99 g/mol
LogP1.11
Rot. Bonds3

About ethyl 3-bromo-3,3-difluoro-2-oxopropanoate

ethyl 3-bromo-3,3-difluoro-2-oxopropanoate (PubChem CID 122363843) has the molecular formula C5H5BrF2O3 and a molecular weight of 230.99 g/mol. Its IUPAC name is ethyl 3-bromo-3,3-difluoro-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-bromo-3,3-difluoro-2-oxopropanoate
PubChem CID122363843
Molecular FormulaC5H5BrF2O3
Molecular Weight230.99 g/mol
Exact Mass229.94
IUPAC Nameethyl 3-bromo-3,3-difluoro-2-oxopropanoate
SMILESCCOC(=O)C(=O)C(F)(F)Br
InChIInChI=1S/C5H5BrF2O3/c1-2-11-4(10)3(9)5(6,7)8/h2H2,1H3
InChIKeyAVKCWAOIWAATQY-UHFFFAOYSA-N
XLogP1.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.99
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-fluoro-3-methyl-2-oxobutanoate
CID 10511185
ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
CID 154747063
ethyl (E)-4,4,4-trifluoro-2-methyl-3-(tribromomethyl)but-2-enoate
CID 89438283
ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
CID 174696365
CID 159370772
CID 159370772
ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 76566031
diethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate
CID 173178621
ethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate
CID 46222834
ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate
CID 150072714
ethyl 2-methyl-3-(2,2,2-trifluoroacetyl)oxyprop-2-enoate
CID 57075725
ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate
CID 74965881
2-bromo-2-methyl-1-phenylpropan-1-one;ethyl 3-bromo-3-methyl-2-oxobutanoate
CID 167629285

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-3,3-difluoro-2-oxopropanoate?
The IUPAC name of ethyl 3-bromo-3,3-difluoro-2-oxopropanoate (CID 122363843) is ethyl 3-bromo-3,3-difluoro-2-oxopropanoate.
What is the SMILES notation for ethyl 3-bromo-3,3-difluoro-2-oxopropanoate?
The canonical SMILES for ethyl 3-bromo-3,3-difluoro-2-oxopropanoate is CCOC(=O)C(=O)C(F)(F)Br.
What is the InChIKey of ethyl 3-bromo-3,3-difluoro-2-oxopropanoate?
The InChIKey is AVKCWAOIWAATQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrF2O3/c1-2-11-4(10)3(9)5(6,7)8/h2H2,1H3.
What are the key properties of ethyl 3-bromo-3,3-difluoro-2-oxopropanoate?
ethyl 3-bromo-3,3-difluoro-2-oxopropanoate has a molecular weight of 230.99 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-3,3-difluoro-2-oxopropanoate is sourced from PubChem (CID 122363843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).