2,2,2-trichloroethane-1,1-diol

C2H3Cl3O2 — CID 2707

💊View drug profile → chloral hydrate
IUPAC2,2,2-trichloroethane-1,1-diol
SMILESOC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H
InChIKeyRNFNDJAIBTYOQL-UHFFFAOYSA-N
MW165.40 g/mol
LogP0.67
Rot. Bonds

About 2,2,2-trichloroethane-1,1-diol

2,2,2-trichloroethane-1,1-diol (PubChem CID 2707) has the molecular formula C2H3Cl3O2 and a molecular weight of 165.40 g/mol. Its IUPAC name is 2,2,2-trichloroethane-1,1-diol.

Molecular Properties

Compound Name2,2,2-trichloroethane-1,1-diol
PubChem CID2707
Molecular FormulaC2H3Cl3O2
Molecular Weight165.40 g/mol
Exact Mass163.92
IUPAC Name2,2,2-trichloroethane-1,1-diol
SMILESOC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H
InChIKeyRNFNDJAIBTYOQL-UHFFFAOYSA-N
XLogP0.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.40
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-Dichloroethane-1,1-diol
CID 85275
Hydrate chloral hydrate
CID 87279091
Salzsaurechloralhydrat
CID 129642065
Chloral hydrate-d2
CID 129655974
2,2-Dichloro-2-fluoroethane-1,1-diol
CID 71373476
CID 88034451
CID 88034451
Potassium;2,2,2-trichloroethane-1,1-diol;iodide
CID 88393142
Formaldehyde;2,2,2-trichloroethane-1,1-diol
CID 89466006
Hypochlorous acid;2,2,2-trichloroethane-1,1-diol
CID 159607675
Chloric acid;2,2,2-trichloroethane-1,1-diol
CID 160936419
2,2,2-Trichloroethane-1,1-diol;hydroiodide
CID 161894590
Chloroform;2,2,2-trichloroethane-1,1-diol
CID 162261438

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethane-1,1-diol?
The IUPAC name of 2,2,2-trichloroethane-1,1-diol (CID 2707) is 2,2,2-trichloroethane-1,1-diol.
What is the SMILES notation for 2,2,2-trichloroethane-1,1-diol?
The canonical SMILES for 2,2,2-trichloroethane-1,1-diol is OC(O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethane-1,1-diol?
The InChIKey is RNFNDJAIBTYOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H.
What are the key properties of 2,2,2-trichloroethane-1,1-diol?
2,2,2-trichloroethane-1,1-diol has a molecular weight of 165.40 g/mol, XLogP of 0.67, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethane-1,1-diol is sourced from PubChem (CID 2707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).