bis(2,2,2-trichloroacetaldehyde);1,1,1-trichloropropan-2-one

C7H5Cl9O3 — CID 19862996

IUPACbis(2,2,2-trichloroacetaldehyde);1,1,1-trichloropropan-2-one
SMILESCC(=O)C(Cl)(Cl)Cl.O=CC(Cl)(Cl)Cl.O=CC(Cl)(Cl)Cl
InChIInChI=1S/C3H3Cl3O.2C2HCl3O/c1-2(7)3(4,5)6;2*3-2(4,5)1-6/h1H3;2*1H
InChIKeyGAICSHLVNAXTIH-UHFFFAOYSA-N
MW456.19 g/mol
LogP5.06
Rot. Bonds

About bis(2,2,2-trichloroacetaldehyde);1,1,1-trichloropropan-2-one

bis(2,2,2-trichloroacetaldehyde);1,1,1-trichloropropan-2-one (PubChem CID 19862996) has the molecular formula C7H5Cl9O3 and a molecular weight of 456.19 g/mol. Its IUPAC name is bis(2,2,2-trichloroacetaldehyde);1,1,1-trichloropropan-2-one.

Molecular Properties

Compound Namebis(2,2,2-trichloroacetaldehyde);1,1,1-trichloropropan-2-one
PubChem CID19862996
Molecular FormulaC7H5Cl9O3
Molecular Weight456.19 g/mol
Exact Mass451.74
IUPAC Namebis(2,2,2-trichloroacetaldehyde);1,1,1-trichloropropan-2-one
SMILESCC(=O)C(Cl)(Cl)Cl.O=CC(Cl)(Cl)Cl.O=CC(Cl)(Cl)Cl
InChIInChI=1S/C3H3Cl3O.2C2HCl3O/c1-2(7)3(4,5)6;2*3-2(4,5)1-6/h1H3;2*1H
InChIKeyGAICSHLVNAXTIH-UHFFFAOYSA-N
XLogP5.06
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.19
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trichloroacetaldehyde);1,1,1-trichloropropan-2-one?
The IUPAC name of bis(2,2,2-trichloroacetaldehyde);1,1,1-trichloropropan-2-one (CID 19862996) is bis(2,2,2-trichloroacetaldehyde);1,1,1-trichloropropan-2-one.
What is the SMILES notation for bis(2,2,2-trichloroacetaldehyde);1,1,1-trichloropropan-2-one?
The canonical SMILES for bis(2,2,2-trichloroacetaldehyde);1,1,1-trichloropropan-2-one is CC(=O)C(Cl)(Cl)Cl.O=CC(Cl)(Cl)Cl.O=CC(Cl)(Cl)Cl.
What is the InChIKey of bis(2,2,2-trichloroacetaldehyde);1,1,1-trichloropropan-2-one?
The InChIKey is GAICSHLVNAXTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3Cl3O.2C2HCl3O/c1-2(7)3(4,5)6;2*3-2(4,5)1-6/h1H3;2*1H.
What are the key properties of bis(2,2,2-trichloroacetaldehyde);1,1,1-trichloropropan-2-one?
bis(2,2,2-trichloroacetaldehyde);1,1,1-trichloropropan-2-one has a molecular weight of 456.19 g/mol, XLogP of 5.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trichloroacetaldehyde);1,1,1-trichloropropan-2-one is sourced from PubChem (CID 19862996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).