2,6-bis(trideuteriomethyl)aniline

C8H11N — CID 45039069

IUPAC2,6-bis(trideuteriomethyl)aniline
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1N
InChIInChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3/i1D3,2D3
InChIKeyUFFBMTHBGFGIHF-WFGJKAKNSA-N
MW127.22 g/mol
LogP1.89
Rot. Bonds2

About 2,6-bis(trideuteriomethyl)aniline

2,6-bis(trideuteriomethyl)aniline (PubChem CID 45039069) has the molecular formula C8H11N and a molecular weight of 127.22 g/mol. Its IUPAC name is 2,6-bis(trideuteriomethyl)aniline.

Molecular Properties

Compound Name2,6-bis(trideuteriomethyl)aniline
PubChem CID45039069
Molecular FormulaC8H11N
Molecular Weight127.22 g/mol
Exact Mass127.13
IUPAC Name2,6-bis(trideuteriomethyl)aniline
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1N
InChIInChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3/i1D3,2D3
InChIKeyUFFBMTHBGFGIHF-WFGJKAKNSA-N
XLogP1.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.22
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(trideuteriomethyl)aniline?
The IUPAC name of 2,6-bis(trideuteriomethyl)aniline (CID 45039069) is 2,6-bis(trideuteriomethyl)aniline.
What is the SMILES notation for 2,6-bis(trideuteriomethyl)aniline?
The canonical SMILES for 2,6-bis(trideuteriomethyl)aniline is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1N.
What is the InChIKey of 2,6-bis(trideuteriomethyl)aniline?
The InChIKey is UFFBMTHBGFGIHF-WFGJKAKNSA-N. The full InChI is InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3/i1D3,2D3.
What are the key properties of 2,6-bis(trideuteriomethyl)aniline?
2,6-bis(trideuteriomethyl)aniline has a molecular weight of 127.22 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(trideuteriomethyl)aniline is sourced from PubChem (CID 45039069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).