2,2,2-trichloroethanol;hydrate

C2H5Cl3O2 — CID 87194634

IUPAC2,2,2-trichloroethanol;hydrate
SMILESO.OCC(Cl)(Cl)Cl
InChIInChI=1S/C2H3Cl3O.H2O/c3-2(4,5)1-6;/h6H,1H2;1H2
InChIKeyLFNKQUXARBEPOI-UHFFFAOYSA-N
MW167.42 g/mol
LogP0.52
Rot. Bonds

About 2,2,2-trichloroethanol;hydrate

2,2,2-trichloroethanol;hydrate (PubChem CID 87194634) has the molecular formula C2H5Cl3O2 and a molecular weight of 167.42 g/mol. Its IUPAC name is 2,2,2-trichloroethanol;hydrate.

Molecular Properties

Compound Name2,2,2-trichloroethanol;hydrate
PubChem CID87194634
Molecular FormulaC2H5Cl3O2
Molecular Weight167.42 g/mol
Exact Mass165.94
IUPAC Name2,2,2-trichloroethanol;hydrate
SMILESO.OCC(Cl)(Cl)Cl
InChIInChI=1S/C2H3Cl3O.H2O/c3-2(4,5)1-6;/h6H,1H2;1H2
InChIKeyLFNKQUXARBEPOI-UHFFFAOYSA-N
XLogP0.52
TPSA51.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.42
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethanol;hydrate?
The IUPAC name of 2,2,2-trichloroethanol;hydrate (CID 87194634) is 2,2,2-trichloroethanol;hydrate.
What is the SMILES notation for 2,2,2-trichloroethanol;hydrate?
The canonical SMILES for 2,2,2-trichloroethanol;hydrate is O.OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethanol;hydrate?
The InChIKey is LFNKQUXARBEPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3Cl3O.H2O/c3-2(4,5)1-6;/h6H,1H2;1H2.
What are the key properties of 2,2,2-trichloroethanol;hydrate?
2,2,2-trichloroethanol;hydrate has a molecular weight of 167.42 g/mol, XLogP of 0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethanol;hydrate is sourced from PubChem (CID 87194634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).