2,2,2-trichloroethanol

C2H3Cl3O — CID 8259

IUPAC2,2,2-trichloroethanol
SMILESOCC(Cl)(Cl)Cl
InChIInChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2
InChIKeyKPWDGTGXUYRARH-UHFFFAOYSA-N
MW149.40 g/mol
LogP1.35
Rot. Bonds

About 2,2,2-trichloroethanol

2,2,2-trichloroethanol (PubChem CID 8259) has the molecular formula C2H3Cl3O and a molecular weight of 149.40 g/mol. Its IUPAC name is 2,2,2-trichloroethanol.

Molecular Properties

Compound Name2,2,2-trichloroethanol
PubChem CID8259
Molecular FormulaC2H3Cl3O
Molecular Weight149.40 g/mol
Exact Mass147.92
IUPAC Name2,2,2-trichloroethanol
SMILESOCC(Cl)(Cl)Cl
InChIInChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2
InChIKeyKPWDGTGXUYRARH-UHFFFAOYSA-N
XLogP1.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.40
LogP ≤ 51.35
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?
The IUPAC name of 2,2,2-trichloroethanol (CID 8259) is 2,2,2-trichloroethanol.
What is the SMILES notation for 2,2,2-trichloroethanol?
The canonical SMILES for 2,2,2-trichloroethanol is OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethanol?
The InChIKey is KPWDGTGXUYRARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2.
What are the key properties of 2,2,2-trichloroethanol?
2,2,2-trichloroethanol has a molecular weight of 149.40 g/mol, XLogP of 1.35, 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 is sourced from PubChem (CID 8259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).