benzene;2,2,2-trichloroacetaldehyde

C8H7Cl3O — CID 87588357

IUPACbenzene;2,2,2-trichloroacetaldehyde
SMILESO=CC(Cl)(Cl)Cl.c1ccccc1
InChIInChI=1S/C6H6.C2HCl3O/c1-2-4-6-5-3-1;3-2(4,5)1-6/h1-6H;1H
InChIKeyPTUSQKFRJPEWKQ-UHFFFAOYSA-N
MW225.50 g/mol
LogP3.24
Rot. Bonds

About benzene;2,2,2-trichloroacetaldehyde

benzene;2,2,2-trichloroacetaldehyde (PubChem CID 87588357) has the molecular formula C8H7Cl3O and a molecular weight of 225.50 g/mol. Its IUPAC name is benzene;2,2,2-trichloroacetaldehyde.

Molecular Properties

Compound Namebenzene;2,2,2-trichloroacetaldehyde
PubChem CID87588357
Molecular FormulaC8H7Cl3O
Molecular Weight225.50 g/mol
Exact Mass223.96
IUPAC Namebenzene;2,2,2-trichloroacetaldehyde
SMILESO=CC(Cl)(Cl)Cl.c1ccccc1
InChIInChI=1S/C6H6.C2HCl3O/c1-2-4-6-5-3-1;3-2(4,5)1-6/h1-6H;1H
InChIKeyPTUSQKFRJPEWKQ-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.50
LogP ≤ 53.24
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'}

Analyze benzene;2,2,2-trichloroacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzene;2,2,2-trichloroacetaldehyde?
The IUPAC name of benzene;2,2,2-trichloroacetaldehyde (CID 87588357) is benzene;2,2,2-trichloroacetaldehyde.
What is the SMILES notation for benzene;2,2,2-trichloroacetaldehyde?
The canonical SMILES for benzene;2,2,2-trichloroacetaldehyde is O=CC(Cl)(Cl)Cl.c1ccccc1.
What is the InChIKey of benzene;2,2,2-trichloroacetaldehyde?
The InChIKey is PTUSQKFRJPEWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C2HCl3O/c1-2-4-6-5-3-1;3-2(4,5)1-6/h1-6H;1H.
What are the key properties of benzene;2,2,2-trichloroacetaldehyde?
benzene;2,2,2-trichloroacetaldehyde has a molecular weight of 225.50 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2,2,2-trichloroacetaldehyde is sourced from PubChem (CID 87588357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).