ethyl 2,2-dibromo-2-fluoroacetate

C4H5Br2FO2 — CID 2737168

IUPACethyl 2,2-dibromo-2-fluoroacetate
SMILESCCOC(=O)C(F)(Br)Br
InChIInChI=1S/C4H5Br2FO2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
InChIKeyCOYRDMUQLSIAEX-UHFFFAOYSA-N
MW263.89 g/mol
LogP1.96
Rot. Bonds2

About ethyl 2,2-dibromo-2-fluoroacetate

ethyl 2,2-dibromo-2-fluoroacetate (PubChem CID 2737168) has the molecular formula C4H5Br2FO2 and a molecular weight of 263.89 g/mol. Its IUPAC name is ethyl 2,2-dibromo-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2,2-dibromo-2-fluoroacetate
PubChem CID2737168
Molecular FormulaC4H5Br2FO2
Molecular Weight263.89 g/mol
Exact Mass261.86
IUPAC Nameethyl 2,2-dibromo-2-fluoroacetate
SMILESCCOC(=O)C(F)(Br)Br
InChIInChI=1S/C4H5Br2FO2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
InChIKeyCOYRDMUQLSIAEX-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.89
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 2,2-dibromo-2-fluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dibromo-2-fluoroacetate?
The IUPAC name of ethyl 2,2-dibromo-2-fluoroacetate (CID 2737168) is ethyl 2,2-dibromo-2-fluoroacetate.
What is the SMILES notation for ethyl 2,2-dibromo-2-fluoroacetate?
The canonical SMILES for ethyl 2,2-dibromo-2-fluoroacetate is CCOC(=O)C(F)(Br)Br.
What is the InChIKey of ethyl 2,2-dibromo-2-fluoroacetate?
The InChIKey is COYRDMUQLSIAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Br2FO2/c1-2-9-3(8)4(5,6)7/h2H2,1H3.
What are the key properties of ethyl 2,2-dibromo-2-fluoroacetate?
ethyl 2,2-dibromo-2-fluoroacetate has a molecular weight of 263.89 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dibromo-2-fluoroacetate is sourced from PubChem (CID 2737168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).