2,2,2-trichloro-1,1-dideuterioethanol

C2H3Cl3O — CID 54007405

IUPAC2,2,2-trichloro-1,1-dideuterioethanol
SMILES[2H]C([2H])(O)C(Cl)(Cl)Cl
InChIInChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2/i1D2
InChIKeyKPWDGTGXUYRARH-DICFDUPASA-N
MW151.42 g/mol
LogP1.35
Rot. Bonds

About 2,2,2-trichloro-1,1-dideuterioethanol

2,2,2-trichloro-1,1-dideuterioethanol (PubChem CID 54007405) has the molecular formula C2H3Cl3O and a molecular weight of 151.42 g/mol. Its IUPAC name is 2,2,2-trichloro-1,1-dideuterioethanol.

Molecular Properties

Compound Name2,2,2-trichloro-1,1-dideuterioethanol
PubChem CID54007405
Molecular FormulaC2H3Cl3O
Molecular Weight151.42 g/mol
Exact Mass149.94
IUPAC Name2,2,2-trichloro-1,1-dideuterioethanol
SMILES[2H]C([2H])(O)C(Cl)(Cl)Cl
InChIInChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2/i1D2
InChIKeyKPWDGTGXUYRARH-DICFDUPASA-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 ≤ 500151.42
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-trichloro-1,1-dideuterioethanol?
The IUPAC name of 2,2,2-trichloro-1,1-dideuterioethanol (CID 54007405) is 2,2,2-trichloro-1,1-dideuterioethanol.
What is the SMILES notation for 2,2,2-trichloro-1,1-dideuterioethanol?
The canonical SMILES for 2,2,2-trichloro-1,1-dideuterioethanol is [2H]C([2H])(O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1,1-dideuterioethanol?
The InChIKey is KPWDGTGXUYRARH-DICFDUPASA-N. The full InChI is InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2/i1D2.
What are the key properties of 2,2,2-trichloro-1,1-dideuterioethanol?
2,2,2-trichloro-1,1-dideuterioethanol has a molecular weight of 151.42 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-trichloro-1,1-dideuterioethanol is sourced from PubChem (CID 54007405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).