2,2,2-trideuterioacetamide;trihydrochloride

C2H8Cl3NO — CID 141271471

IUPAC2,2,2-trideuterioacetamide;trihydrochloride
SMILESCl.Cl.Cl.[2H]C([2H])([2H])C(N)=O
InChIInChI=1S/C2H5NO.3ClH/c1-2(3)4;;;/h1H3,(H2,3,4);3*1H/i1D3;;;
InChIKeyFJGBZJASJGQMNZ-AGUGZIQGSA-N
MW171.47 g/mol
LogP0.76
Rot. Bonds1

About 2,2,2-trideuterioacetamide;trihydrochloride

2,2,2-trideuterioacetamide;trihydrochloride (PubChem CID 141271471) has the molecular formula C2H8Cl3NO and a molecular weight of 171.47 g/mol. Its IUPAC name is 2,2,2-trideuterioacetamide;trihydrochloride.

Molecular Properties

Compound Name2,2,2-trideuterioacetamide;trihydrochloride
PubChem CID141271471
Molecular FormulaC2H8Cl3NO
Molecular Weight171.47 g/mol
Exact Mass169.99
IUPAC Name2,2,2-trideuterioacetamide;trihydrochloride
SMILESCl.Cl.Cl.[2H]C([2H])([2H])C(N)=O
InChIInChI=1S/C2H5NO.3ClH/c1-2(3)4;;;/h1H3,(H2,3,4);3*1H/i1D3;;;
InChIKeyFJGBZJASJGQMNZ-AGUGZIQGSA-N
XLogP0.76
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.47
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trideuterioacetamide;trihydrochloride?
The IUPAC name of 2,2,2-trideuterioacetamide;trihydrochloride (CID 141271471) is 2,2,2-trideuterioacetamide;trihydrochloride.
What is the SMILES notation for 2,2,2-trideuterioacetamide;trihydrochloride?
The canonical SMILES for 2,2,2-trideuterioacetamide;trihydrochloride is Cl.Cl.Cl.[2H]C([2H])([2H])C(N)=O.
What is the InChIKey of 2,2,2-trideuterioacetamide;trihydrochloride?
The InChIKey is FJGBZJASJGQMNZ-AGUGZIQGSA-N. The full InChI is InChI=1S/C2H5NO.3ClH/c1-2(3)4;;;/h1H3,(H2,3,4);3*1H/i1D3;;;.
What are the key properties of 2,2,2-trideuterioacetamide;trihydrochloride?
2,2,2-trideuterioacetamide;trihydrochloride has a molecular weight of 171.47 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trideuterioacetamide;trihydrochloride is sourced from PubChem (CID 141271471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).