1,1,2-trichloroethyl 2,2-dibromopropanoate

C5H5Br2Cl3O2 — CID 87184410

IUPAC1,1,2-trichloroethyl 2,2-dibromopropanoate
SMILESCC(Br)(Br)C(=O)OC(Cl)(Cl)CCl
InChIInChI=1S/C5H5Br2Cl3O2/c1-4(6,7)3(11)12-5(9,10)2-8/h2H2,1H3
InChIKeyKZPZYBVNJKZPAZ-UHFFFAOYSA-N
MW363.26 g/mol
LogP3.41
Rot. Bonds3

About 1,1,2-trichloroethyl 2,2-dibromopropanoate

1,1,2-trichloroethyl 2,2-dibromopropanoate (PubChem CID 87184410) has the molecular formula C5H5Br2Cl3O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is 1,1,2-trichloroethyl 2,2-dibromopropanoate.

Molecular Properties

Compound Name1,1,2-trichloroethyl 2,2-dibromopropanoate
PubChem CID87184410
Molecular FormulaC5H5Br2Cl3O2
Molecular Weight363.26 g/mol
Exact Mass359.77
IUPAC Name1,1,2-trichloroethyl 2,2-dibromopropanoate
SMILESCC(Br)(Br)C(=O)OC(Cl)(Cl)CCl
InChIInChI=1S/C5H5Br2Cl3O2/c1-4(6,7)3(11)12-5(9,10)2-8/h2H2,1H3
InChIKeyKZPZYBVNJKZPAZ-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,2-trichloroethyl 2,2-dibromopropanoate 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 1,1,2-trichloroethyl 2,2-dibromopropanoate?
The IUPAC name of 1,1,2-trichloroethyl 2,2-dibromopropanoate (CID 87184410) is 1,1,2-trichloroethyl 2,2-dibromopropanoate.
What is the SMILES notation for 1,1,2-trichloroethyl 2,2-dibromopropanoate?
The canonical SMILES for 1,1,2-trichloroethyl 2,2-dibromopropanoate is CC(Br)(Br)C(=O)OC(Cl)(Cl)CCl.
What is the InChIKey of 1,1,2-trichloroethyl 2,2-dibromopropanoate?
The InChIKey is KZPZYBVNJKZPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Br2Cl3O2/c1-4(6,7)3(11)12-5(9,10)2-8/h2H2,1H3.
What are the key properties of 1,1,2-trichloroethyl 2,2-dibromopropanoate?
1,1,2-trichloroethyl 2,2-dibromopropanoate has a molecular weight of 363.26 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trichloroethyl 2,2-dibromopropanoate is sourced from PubChem (CID 87184410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).