2,2,2-trichloro-1,1-dideuterio(1,2-13C2)ethanol

C2H3Cl3O — CID 57369139

IUPAC2,2,2-trichloro-1,1-dideuterio(1,2-13C2)ethanol
SMILES[2H][13C]([2H])(O)[13C](Cl)(Cl)Cl
InChIInChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2/i1+1D2,2+1
InChIKeyKPWDGTGXUYRARH-HDZHEIKLSA-N
MW153.40 g/mol
LogP1.35
Rot. Bonds

About 2,2,2-trichloro-1,1-dideuterio(1,2-13C2)ethanol

2,2,2-trichloro-1,1-dideuterio(1,2-13C2)ethanol (PubChem CID 57369139) has the molecular formula C2H3Cl3O and a molecular weight of 153.40 g/mol. Its IUPAC name is 2,2,2-trichloro-1,1-dideuterio(1,2-13C2)ethanol.

Molecular Properties

Compound Name2,2,2-trichloro-1,1-dideuterio(1,2-13C2)ethanol
PubChem CID57369139
Molecular FormulaC2H3Cl3O
Molecular Weight153.40 g/mol
Exact Mass151.94
IUPAC Name2,2,2-trichloro-1,1-dideuterio(1,2-13C2)ethanol
SMILES[2H][13C]([2H])(O)[13C](Cl)(Cl)Cl
InChIInChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2/i1+1D2,2+1
InChIKeyKPWDGTGXUYRARH-HDZHEIKLSA-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 ≤ 500153.40
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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Related Compounds

Trichloroethanol
CID 8259
2,2-Dichloroethanol
CID 11718
2,2-Dichloro-2-fluoroethanol
CID 164603
1,1,2-Trichloroethanol
CID 119427
Dichlorvinylalkohol
CID 21671070
Hydrate trichloroethanol
CID 87194634
2,2,2-Trichloro-1-fluoroethanol
CID 57102387
2,2-Dichloro-1,2-difluoroethanol
CID 57112125
Dichloro(2,2,2-trichloroethoxy) chromium(III)
CID 129837876
Potassium;2,2,2-trichloroethanol;chloride
CID 18183728
Methanol;2,2,2-trichloroethanol
CID 18411992
2,2,2-Trichloroethanol;hydrochloride
CID 18981552

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1,1-dideuterio(1,2-13C2)ethanol?
The IUPAC name of 2,2,2-trichloro-1,1-dideuterio(1,2-13C2)ethanol (CID 57369139) is 2,2,2-trichloro-1,1-dideuterio(1,2-13C2)ethanol.
What is the SMILES notation for 2,2,2-trichloro-1,1-dideuterio(1,2-13C2)ethanol?
The canonical SMILES for 2,2,2-trichloro-1,1-dideuterio(1,2-13C2)ethanol is [2H][13C]([2H])(O)[13C](Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1,1-dideuterio(1,2-13C2)ethanol?
The InChIKey is KPWDGTGXUYRARH-HDZHEIKLSA-N. The full InChI is InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2/i1+1D2,2+1.
What are the key properties of 2,2,2-trichloro-1,1-dideuterio(1,2-13C2)ethanol?
2,2,2-trichloro-1,1-dideuterio(1,2-13C2)ethanol has a molecular weight of 153.40 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-trichloro-1,1-dideuterio(1,2-13C2)ethanol is sourced from PubChem (CID 57369139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).