chloroform;propan-2-one;2,2,2-trichloroacetaldehyde

C6H8Cl6O2 — CID 160850226

IUPACchloroform;propan-2-one;2,2,2-trichloroacetaldehyde
SMILESCC(C)=O.ClC(Cl)Cl.O=CC(Cl)(Cl)Cl
InChIInChI=1S/C3H6O.C2HCl3O.CHCl3/c1-3(2)4;3-2(4,5)1-6;2-1(3)4/h1-2H3;1H;1H
InChIKeySJDYBCQZTSHKBG-UHFFFAOYSA-N
MW324.85 g/mol
LogP4.14
Rot. Bonds

About chloroform;propan-2-one;2,2,2-trichloroacetaldehyde

chloroform;propan-2-one;2,2,2-trichloroacetaldehyde (PubChem CID 160850226) has the molecular formula C6H8Cl6O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is chloroform;propan-2-one;2,2,2-trichloroacetaldehyde.

Molecular Properties

Compound Namechloroform;propan-2-one;2,2,2-trichloroacetaldehyde
PubChem CID160850226
Molecular FormulaC6H8Cl6O2
Molecular Weight324.85 g/mol
Exact Mass321.87
IUPAC Namechloroform;propan-2-one;2,2,2-trichloroacetaldehyde
SMILESCC(C)=O.ClC(Cl)Cl.O=CC(Cl)(Cl)Cl
InChIInChI=1S/C3H6O.C2HCl3O.CHCl3/c1-3(2)4;3-2(4,5)1-6;2-1(3)4/h1-2H3;1H;1H
InChIKeySJDYBCQZTSHKBG-UHFFFAOYSA-N
XLogP4.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 54.14
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 chloroform;propan-2-one;2,2,2-trichloroacetaldehyde?
The IUPAC name of chloroform;propan-2-one;2,2,2-trichloroacetaldehyde (CID 160850226) is chloroform;propan-2-one;2,2,2-trichloroacetaldehyde.
What is the SMILES notation for chloroform;propan-2-one;2,2,2-trichloroacetaldehyde?
The canonical SMILES for chloroform;propan-2-one;2,2,2-trichloroacetaldehyde is CC(C)=O.ClC(Cl)Cl.O=CC(Cl)(Cl)Cl.
What is the InChIKey of chloroform;propan-2-one;2,2,2-trichloroacetaldehyde?
The InChIKey is SJDYBCQZTSHKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O.C2HCl3O.CHCl3/c1-3(2)4;3-2(4,5)1-6;2-1(3)4/h1-2H3;1H;1H.
What are the key properties of chloroform;propan-2-one;2,2,2-trichloroacetaldehyde?
chloroform;propan-2-one;2,2,2-trichloroacetaldehyde has a molecular weight of 324.85 g/mol, XLogP of 4.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;propan-2-one;2,2,2-trichloroacetaldehyde is sourced from PubChem (CID 160850226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).