ethane;2,2,2-trichloroethyl acetate

C6H11Cl3O2 — CID 143703909

IUPACethane;2,2,2-trichloroethyl acetate
SMILESCC.CC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3O2.C2H6/c1-3(8)9-2-4(5,6)7;1-2/h2H2,1H3;1-2H3
InChIKeyUOPMEANUSQEAGH-UHFFFAOYSA-N
MW221.51 g/mol
LogP2.95
Rot. Bonds1

About ethane;2,2,2-trichloroethyl acetate

ethane;2,2,2-trichloroethyl acetate (PubChem CID 143703909) has the molecular formula C6H11Cl3O2 and a molecular weight of 221.51 g/mol. Its IUPAC name is ethane;2,2,2-trichloroethyl acetate.

Molecular Properties

Compound Nameethane;2,2,2-trichloroethyl acetate
PubChem CID143703909
Molecular FormulaC6H11Cl3O2
Molecular Weight221.51 g/mol
Exact Mass219.98
IUPAC Nameethane;2,2,2-trichloroethyl acetate
SMILESCC.CC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3O2.C2H6/c1-3(8)9-2-4(5,6)7;1-2/h2H2,1H3;1-2H3
InChIKeyUOPMEANUSQEAGH-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.51
LogP ≤ 52.95
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 ethane;2,2,2-trichloroethyl acetate?
The IUPAC name of ethane;2,2,2-trichloroethyl acetate (CID 143703909) is ethane;2,2,2-trichloroethyl acetate.
What is the SMILES notation for ethane;2,2,2-trichloroethyl acetate?
The canonical SMILES for ethane;2,2,2-trichloroethyl acetate is CC.CC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of ethane;2,2,2-trichloroethyl acetate?
The InChIKey is UOPMEANUSQEAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl3O2.C2H6/c1-3(8)9-2-4(5,6)7;1-2/h2H2,1H3;1-2H3.
What are the key properties of ethane;2,2,2-trichloroethyl acetate?
ethane;2,2,2-trichloroethyl acetate has a molecular weight of 221.51 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,2,2-trichloroethyl acetate is sourced from PubChem (CID 143703909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).