2,2,2-tribromoethyl acetate

C4H5Br3O2 — CID 11744

IUPAC2,2,2-tribromoethyl acetate
SMILESCC(=O)OCC(Br)(Br)Br
InChIInChI=1S/C4H5Br3O2/c1-3(8)9-2-4(5,6)7/h2H2,1H3
InChIKeyMPDSFYNQRZIBCO-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.39
Rot. Bonds1

About 2,2,2-tribromoethyl acetate

2,2,2-tribromoethyl acetate (PubChem CID 11744) has the molecular formula C4H5Br3O2 and a molecular weight of 324.79 g/mol. Its IUPAC name is 2,2,2-tribromoethyl acetate.

Molecular Properties

Compound Name2,2,2-tribromoethyl acetate
PubChem CID11744
Molecular FormulaC4H5Br3O2
Molecular Weight324.79 g/mol
Exact Mass321.78
IUPAC Name2,2,2-tribromoethyl acetate
SMILESCC(=O)OCC(Br)(Br)Br
InChIInChI=1S/C4H5Br3O2/c1-3(8)9-2-4(5,6)7/h2H2,1H3
InChIKeyMPDSFYNQRZIBCO-UHFFFAOYSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,2-tribromoethyl acetate with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl bromoacetate
CID 7748
1-Acetoxy-2-bromoethane
CID 13564
Ethyl dibromoacetate
CID 69237
Ethanol, 1,2-dibromo-, 1-acetate
CID 32381
Ethyl tribromoacetate
CID 521909
Ethyl 2,2-dibromo-2-fluoroacetate
CID 2737168
Ethyl 3-bromopropiolate
CID 11095178
1-Bromoethyl acetate
CID 11137505
Ethyl bromoacetate-13C2
CID 10899093
Ethyl bromoacetate-2-13C
CID 10964902
Ethyl bromoacetate-1-13C
CID 11469294
2-Bromoethyl bromoacetate
CID 229906

Frequently Asked Questions

What is the IUPAC name of 2,2,2-tribromoethyl acetate?
The IUPAC name of 2,2,2-tribromoethyl acetate (CID 11744) is 2,2,2-tribromoethyl acetate.
What is the SMILES notation for 2,2,2-tribromoethyl acetate?
The canonical SMILES for 2,2,2-tribromoethyl acetate is CC(=O)OCC(Br)(Br)Br.
What is the InChIKey of 2,2,2-tribromoethyl acetate?
The InChIKey is MPDSFYNQRZIBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Br3O2/c1-3(8)9-2-4(5,6)7/h2H2,1H3.
What are the key properties of 2,2,2-tribromoethyl acetate?
2,2,2-tribromoethyl acetate has a molecular weight of 324.79 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-tribromoethyl acetate is sourced from PubChem (CID 11744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).