2,2,2-trichloroethyl 3,3-dibromopropanoate

C5H5Br2Cl3O2 — CID 57308906

IUPAC2,2,2-trichloroethyl 3,3-dibromopropanoate
SMILESO=C(CC(Br)Br)OCC(Cl)(Cl)Cl
InChIInChI=1S/C5H5Br2Cl3O2/c6-3(7)1-4(11)12-2-5(8,9)10/h3H,1-2H2
InChIKeyPXBODPQRBBKQNN-UHFFFAOYSA-N
MW363.26 g/mol
LogP3.41
Rot. Bonds3

About 2,2,2-trichloroethyl 3,3-dibromopropanoate

2,2,2-trichloroethyl 3,3-dibromopropanoate (PubChem CID 57308906) has the molecular formula C5H5Br2Cl3O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 3,3-dibromopropanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 3,3-dibromopropanoate
PubChem CID57308906
Molecular FormulaC5H5Br2Cl3O2
Molecular Weight363.26 g/mol
Exact Mass359.77
IUPAC Name2,2,2-trichloroethyl 3,3-dibromopropanoate
SMILESO=C(CC(Br)Br)OCC(Cl)(Cl)Cl
InChIInChI=1S/C5H5Br2Cl3O2/c6-3(7)1-4(11)12-2-5(8,9)10/h3H,1-2H2
InChIKeyPXBODPQRBBKQNN-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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 3,3-dibromopropanoate?
The IUPAC name of 2,2,2-trichloroethyl 3,3-dibromopropanoate (CID 57308906) is 2,2,2-trichloroethyl 3,3-dibromopropanoate.
What is the SMILES notation for 2,2,2-trichloroethyl 3,3-dibromopropanoate?
The canonical SMILES for 2,2,2-trichloroethyl 3,3-dibromopropanoate is O=C(CC(Br)Br)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 3,3-dibromopropanoate?
The InChIKey is PXBODPQRBBKQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Br2Cl3O2/c6-3(7)1-4(11)12-2-5(8,9)10/h3H,1-2H2.
What are the key properties of 2,2,2-trichloroethyl 3,3-dibromopropanoate?
2,2,2-trichloroethyl 3,3-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 2,2,2-trichloroethyl 3,3-dibromopropanoate is sourced from PubChem (CID 57308906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).