methane;2,2,2-trichloroacetaldehyde

C3H5Cl3O — CID 88930000

IUPACmethane;2,2,2-trichloroacetaldehyde
SMILESC.O=CC(Cl)(Cl)Cl
InChIInChI=1S/C2HCl3O.CH4/c3-2(4,5)1-6;/h1H;1H4
InChIKeyNGCKKLJPJOCQKP-UHFFFAOYSA-N
MW163.43 g/mol
LogP2.19
Rot. Bonds

About methane;2,2,2-trichloroacetaldehyde

methane;2,2,2-trichloroacetaldehyde (PubChem CID 88930000) has the molecular formula C3H5Cl3O and a molecular weight of 163.43 g/mol. Its IUPAC name is methane;2,2,2-trichloroacetaldehyde.

Molecular Properties

Compound Namemethane;2,2,2-trichloroacetaldehyde
PubChem CID88930000
Molecular FormulaC3H5Cl3O
Molecular Weight163.43 g/mol
Exact Mass161.94
IUPAC Namemethane;2,2,2-trichloroacetaldehyde
SMILESC.O=CC(Cl)(Cl)Cl
InChIInChI=1S/C2HCl3O.CH4/c3-2(4,5)1-6;/h1H;1H4
InChIKeyNGCKKLJPJOCQKP-UHFFFAOYSA-N
XLogP2.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.43
LogP ≤ 52.19
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'}

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Frequently Asked Questions

What is the IUPAC name of methane;2,2,2-trichloroacetaldehyde?
The IUPAC name of methane;2,2,2-trichloroacetaldehyde (CID 88930000) is methane;2,2,2-trichloroacetaldehyde.
What is the SMILES notation for methane;2,2,2-trichloroacetaldehyde?
The canonical SMILES for methane;2,2,2-trichloroacetaldehyde is C.O=CC(Cl)(Cl)Cl.
What is the InChIKey of methane;2,2,2-trichloroacetaldehyde?
The InChIKey is NGCKKLJPJOCQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HCl3O.CH4/c3-2(4,5)1-6;/h1H;1H4.
What are the key properties of methane;2,2,2-trichloroacetaldehyde?
methane;2,2,2-trichloroacetaldehyde has a molecular weight of 163.43 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2,2,2-trichloroacetaldehyde is sourced from PubChem (CID 88930000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).