butan-2-one;2,2,2-trichloroacetaldehyde

C6H9Cl3O2 — CID 159941514

IUPACbutan-2-one;2,2,2-trichloroacetaldehyde
SMILESCCC(C)=O.O=CC(Cl)(Cl)Cl
InChIInChI=1S/C4H8O.C2HCl3O/c1-3-4(2)5;3-2(4,5)1-6/h3H2,1-2H3;1H
InChIKeyOAYCXBKUJKLEOV-UHFFFAOYSA-N
MW219.49 g/mol
LogP2.54
Rot. Bonds1

About butan-2-one;2,2,2-trichloroacetaldehyde

butan-2-one;2,2,2-trichloroacetaldehyde (PubChem CID 159941514) has the molecular formula C6H9Cl3O2 and a molecular weight of 219.49 g/mol. Its IUPAC name is butan-2-one;2,2,2-trichloroacetaldehyde.

Molecular Properties

Compound Namebutan-2-one;2,2,2-trichloroacetaldehyde
PubChem CID159941514
Molecular FormulaC6H9Cl3O2
Molecular Weight219.49 g/mol
Exact Mass217.97
IUPAC Namebutan-2-one;2,2,2-trichloroacetaldehyde
SMILESCCC(C)=O.O=CC(Cl)(Cl)Cl
InChIInChI=1S/C4H8O.C2HCl3O/c1-3-4(2)5;3-2(4,5)1-6/h3H2,1-2H3;1H
InChIKeyOAYCXBKUJKLEOV-UHFFFAOYSA-N
XLogP2.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.49
LogP ≤ 52.54
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 butan-2-one;2,2,2-trichloroacetaldehyde?
The IUPAC name of butan-2-one;2,2,2-trichloroacetaldehyde (CID 159941514) is butan-2-one;2,2,2-trichloroacetaldehyde.
What is the SMILES notation for butan-2-one;2,2,2-trichloroacetaldehyde?
The canonical SMILES for butan-2-one;2,2,2-trichloroacetaldehyde is CCC(C)=O.O=CC(Cl)(Cl)Cl.
What is the InChIKey of butan-2-one;2,2,2-trichloroacetaldehyde?
The InChIKey is OAYCXBKUJKLEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.C2HCl3O/c1-3-4(2)5;3-2(4,5)1-6/h3H2,1-2H3;1H.
What are the key properties of butan-2-one;2,2,2-trichloroacetaldehyde?
butan-2-one;2,2,2-trichloroacetaldehyde has a molecular weight of 219.49 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;2,2,2-trichloroacetaldehyde is sourced from PubChem (CID 159941514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).