2,2,2-trichloroacetaldehyde;1,1,1-trichloroethane

C4H4Cl6O — CID 159978604

IUPAC2,2,2-trichloroacetaldehyde;1,1,1-trichloroethane
SMILESCC(Cl)(Cl)Cl.O=CC(Cl)(Cl)Cl
InChIInChI=1S/C2HCl3O.C2H3Cl3/c3-2(4,5)1-6;1-2(3,4)5/h1H;1H3
InChIKeyOFMAEEQQDOUROJ-UHFFFAOYSA-N
MW280.79 g/mol
LogP3.93
Rot. Bonds

About 2,2,2-trichloroacetaldehyde;1,1,1-trichloroethane

2,2,2-trichloroacetaldehyde;1,1,1-trichloroethane (PubChem CID 159978604) has the molecular formula C4H4Cl6O and a molecular weight of 280.79 g/mol. Its IUPAC name is 2,2,2-trichloroacetaldehyde;1,1,1-trichloroethane.

Molecular Properties

Compound Name2,2,2-trichloroacetaldehyde;1,1,1-trichloroethane
PubChem CID159978604
Molecular FormulaC4H4Cl6O
Molecular Weight280.79 g/mol
Exact Mass277.84
IUPAC Name2,2,2-trichloroacetaldehyde;1,1,1-trichloroethane
SMILESCC(Cl)(Cl)Cl.O=CC(Cl)(Cl)Cl
InChIInChI=1S/C2HCl3O.C2H3Cl3/c3-2(4,5)1-6;1-2(3,4)5/h1H;1H3
InChIKeyOFMAEEQQDOUROJ-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.79
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroacetaldehyde;1,1,1-trichloroethane 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 2,2,2-trichloroacetaldehyde;1,1,1-trichloroethane?
The IUPAC name of 2,2,2-trichloroacetaldehyde;1,1,1-trichloroethane (CID 159978604) is 2,2,2-trichloroacetaldehyde;1,1,1-trichloroethane.
What is the SMILES notation for 2,2,2-trichloroacetaldehyde;1,1,1-trichloroethane?
The canonical SMILES for 2,2,2-trichloroacetaldehyde;1,1,1-trichloroethane is CC(Cl)(Cl)Cl.O=CC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroacetaldehyde;1,1,1-trichloroethane?
The InChIKey is OFMAEEQQDOUROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HCl3O.C2H3Cl3/c3-2(4,5)1-6;1-2(3,4)5/h1H;1H3.
What are the key properties of 2,2,2-trichloroacetaldehyde;1,1,1-trichloroethane?
2,2,2-trichloroacetaldehyde;1,1,1-trichloroethane has a molecular weight of 280.79 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroacetaldehyde;1,1,1-trichloroethane is sourced from PubChem (CID 159978604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).