ethyl 2-bromo-4,4,4-trichlorobutanoate

C6H8BrCl3O2 — CID 573135

IUPACethyl 2-bromo-4,4,4-trichlorobutanoate
SMILESCCOC(=O)C(Br)CC(Cl)(Cl)Cl
InChIInChI=1S/C6H8BrCl3O2/c1-2-12-5(11)4(7)3-6(8,9)10/h4H,2-3H2,1H3
InChIKeyHSKTWBCWAMWBSH-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.07
Rot. Bonds3

About ethyl 2-bromo-4,4,4-trichlorobutanoate

ethyl 2-bromo-4,4,4-trichlorobutanoate (PubChem CID 573135) has the molecular formula C6H8BrCl3O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is ethyl 2-bromo-4,4,4-trichlorobutanoate.

Molecular Properties

Compound Nameethyl 2-bromo-4,4,4-trichlorobutanoate
PubChem CID573135
Molecular FormulaC6H8BrCl3O2
Molecular Weight298.39 g/mol
Exact Mass295.88
IUPAC Nameethyl 2-bromo-4,4,4-trichlorobutanoate
SMILESCCOC(=O)C(Br)CC(Cl)(Cl)Cl
InChIInChI=1S/C6H8BrCl3O2/c1-2-12-5(11)4(7)3-6(8,9)10/h4H,2-3H2,1H3
InChIKeyHSKTWBCWAMWBSH-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.07
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 ethyl 2-bromo-4,4,4-trichlorobutanoate?
The IUPAC name of ethyl 2-bromo-4,4,4-trichlorobutanoate (CID 573135) is ethyl 2-bromo-4,4,4-trichlorobutanoate.
What is the SMILES notation for ethyl 2-bromo-4,4,4-trichlorobutanoate?
The canonical SMILES for ethyl 2-bromo-4,4,4-trichlorobutanoate is CCOC(=O)C(Br)CC(Cl)(Cl)Cl.
What is the InChIKey of ethyl 2-bromo-4,4,4-trichlorobutanoate?
The InChIKey is HSKTWBCWAMWBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrCl3O2/c1-2-12-5(11)4(7)3-6(8,9)10/h4H,2-3H2,1H3.
What are the key properties of ethyl 2-bromo-4,4,4-trichlorobutanoate?
ethyl 2-bromo-4,4,4-trichlorobutanoate has a molecular weight of 298.39 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4,4,4-trichlorobutanoate is sourced from PubChem (CID 573135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).