acetaldehyde;2,2,2-trichloroacetaldehyde

C4H5Cl3O2 — CID 21388942

IUPACacetaldehyde;2,2,2-trichloroacetaldehyde
SMILESCC=O.O=CC(Cl)(Cl)Cl
InChIInChI=1S/C2HCl3O.C2H4O/c3-2(4,5)1-6;1-2-3/h1H;2H,1H3
InChIKeyIBTWCYXOGAAJNB-UHFFFAOYSA-N
MW191.44 g/mol
LogP1.76
Rot. Bonds

About acetaldehyde;2,2,2-trichloroacetaldehyde

acetaldehyde;2,2,2-trichloroacetaldehyde (PubChem CID 21388942) has the molecular formula C4H5Cl3O2 and a molecular weight of 191.44 g/mol. Its IUPAC name is acetaldehyde;2,2,2-trichloroacetaldehyde.

Molecular Properties

Compound Nameacetaldehyde;2,2,2-trichloroacetaldehyde
PubChem CID21388942
Molecular FormulaC4H5Cl3O2
Molecular Weight191.44 g/mol
Exact Mass189.94
IUPAC Nameacetaldehyde;2,2,2-trichloroacetaldehyde
SMILESCC=O.O=CC(Cl)(Cl)Cl
InChIInChI=1S/C2HCl3O.C2H4O/c3-2(4,5)1-6;1-2-3/h1H;2H,1H3
InChIKeyIBTWCYXOGAAJNB-UHFFFAOYSA-N
XLogP1.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.44
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 acetaldehyde;2,2,2-trichloroacetaldehyde?
The IUPAC name of acetaldehyde;2,2,2-trichloroacetaldehyde (CID 21388942) is acetaldehyde;2,2,2-trichloroacetaldehyde.
What is the SMILES notation for acetaldehyde;2,2,2-trichloroacetaldehyde?
The canonical SMILES for acetaldehyde;2,2,2-trichloroacetaldehyde is CC=O.O=CC(Cl)(Cl)Cl.
What is the InChIKey of acetaldehyde;2,2,2-trichloroacetaldehyde?
The InChIKey is IBTWCYXOGAAJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HCl3O.C2H4O/c3-2(4,5)1-6;1-2-3/h1H;2H,1H3.
What are the key properties of acetaldehyde;2,2,2-trichloroacetaldehyde?
acetaldehyde;2,2,2-trichloroacetaldehyde has a molecular weight of 191.44 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2,2,2-trichloroacetaldehyde is sourced from PubChem (CID 21388942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).