1,2,2-trideuterio-1-(2,4-dichlorophenyl)-2-(2,4,5-trideuterioimidazol-1-yl)ethanol

C11H10Cl2N2O — CID 71315989

IUPAC1,2,2-trideuterio-1-(2,4-dichlorophenyl)-2-(2,4,5-trideuterioimidazol-1-yl)ethanol
SMILES[2H]c1nc([2H])n(C([2H])([2H])C([2H])(O)c2ccc(Cl)cc2Cl)c1[2H]
InChIInChI=1S/C11H10Cl2N2O/c12-8-1-2-9(10(13)5-8)11(16)6-15-4-3-14-7-15/h1-5,7,11,16H,6H2/i3D,4D,6D2,7D,11D
InChIKeyUKVLTPAGJIYSGN-ZAUIHBLSSA-N
MW263.16 g/mol
LogP2.92
Rot. Bonds3

About 1,2,2-trideuterio-1-(2,4-dichlorophenyl)-2-(2,4,5-trideuterioimidazol-1-yl)ethanol

1,2,2-trideuterio-1-(2,4-dichlorophenyl)-2-(2,4,5-trideuterioimidazol-1-yl)ethanol (PubChem CID 71315989) has the molecular formula C11H10Cl2N2O and a molecular weight of 263.16 g/mol. Its IUPAC name is 1,2,2-trideuterio-1-(2,4-dichlorophenyl)-2-(2,4,5-trideuterioimidazol-1-yl)ethanol.

Molecular Properties

Compound Name1,2,2-trideuterio-1-(2,4-dichlorophenyl)-2-(2,4,5-trideuterioimidazol-1-yl)ethanol
PubChem CID71315989
Molecular FormulaC11H10Cl2N2O
Molecular Weight263.16 g/mol
Exact Mass262.05
IUPAC Name1,2,2-trideuterio-1-(2,4-dichlorophenyl)-2-(2,4,5-trideuterioimidazol-1-yl)ethanol
SMILES[2H]c1nc([2H])n(C([2H])([2H])C([2H])(O)c2ccc(Cl)cc2Cl)c1[2H]
InChIInChI=1S/C11H10Cl2N2O/c12-8-1-2-9(10(13)5-8)11(16)6-15-4-3-14-7-15/h1-5,7,11,16H,6H2/i3D,4D,6D2,7D,11D
InChIKeyUKVLTPAGJIYSGN-ZAUIHBLSSA-N
XLogP2.92
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,2-trideuterio-1-(2,4-dichlorophenyl)-2-(2,4,5-trideuterioimidazol-1-yl)ethanol?
The IUPAC name of 1,2,2-trideuterio-1-(2,4-dichlorophenyl)-2-(2,4,5-trideuterioimidazol-1-yl)ethanol (CID 71315989) is 1,2,2-trideuterio-1-(2,4-dichlorophenyl)-2-(2,4,5-trideuterioimidazol-1-yl)ethanol.
What is the SMILES notation for 1,2,2-trideuterio-1-(2,4-dichlorophenyl)-2-(2,4,5-trideuterioimidazol-1-yl)ethanol?
The canonical SMILES for 1,2,2-trideuterio-1-(2,4-dichlorophenyl)-2-(2,4,5-trideuterioimidazol-1-yl)ethanol is [2H]c1nc([2H])n(C([2H])([2H])C([2H])(O)c2ccc(Cl)cc2Cl)c1[2H].
What is the InChIKey of 1,2,2-trideuterio-1-(2,4-dichlorophenyl)-2-(2,4,5-trideuterioimidazol-1-yl)ethanol?
The InChIKey is UKVLTPAGJIYSGN-ZAUIHBLSSA-N. The full InChI is InChI=1S/C11H10Cl2N2O/c12-8-1-2-9(10(13)5-8)11(16)6-15-4-3-14-7-15/h1-5,7,11,16H,6H2/i3D,4D,6D2,7D,11D.
What are the key properties of 1,2,2-trideuterio-1-(2,4-dichlorophenyl)-2-(2,4,5-trideuterioimidazol-1-yl)ethanol?
1,2,2-trideuterio-1-(2,4-dichlorophenyl)-2-(2,4,5-trideuterioimidazol-1-yl)ethanol has a molecular weight of 263.16 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trideuterio-1-(2,4-dichlorophenyl)-2-(2,4,5-trideuterioimidazol-1-yl)ethanol is sourced from PubChem (CID 71315989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).