3-deuterio-2,5-bis(trideuteriomethyl)aniline

C8H11N — CID 10080420

IUPAC3-deuterio-2,5-bis(trideuteriomethyl)aniline
SMILES[2H]c1cc(C([2H])([2H])[2H])cc(N)c1C([2H])([2H])[2H]
InChIInChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3/i1D3,2D3,4D
InChIKeyVOWZNBNDMFLQGM-UAVYNJCWSA-N
MW128.23 g/mol
LogP1.89
Rot. Bonds2

About 3-deuterio-2,5-bis(trideuteriomethyl)aniline

3-deuterio-2,5-bis(trideuteriomethyl)aniline (PubChem CID 10080420) has the molecular formula C8H11N and a molecular weight of 128.23 g/mol. Its IUPAC name is 3-deuterio-2,5-bis(trideuteriomethyl)aniline.

Molecular Properties

Compound Name3-deuterio-2,5-bis(trideuteriomethyl)aniline
PubChem CID10080420
Molecular FormulaC8H11N
Molecular Weight128.23 g/mol
Exact Mass128.13
IUPAC Name3-deuterio-2,5-bis(trideuteriomethyl)aniline
SMILES[2H]c1cc(C([2H])([2H])[2H])cc(N)c1C([2H])([2H])[2H]
InChIInChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3/i1D3,2D3,4D
InChIKeyVOWZNBNDMFLQGM-UAVYNJCWSA-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 ≤ 500128.23
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 3-deuterio-2,5-bis(trideuteriomethyl)aniline?
The IUPAC name of 3-deuterio-2,5-bis(trideuteriomethyl)aniline (CID 10080420) is 3-deuterio-2,5-bis(trideuteriomethyl)aniline.
What is the SMILES notation for 3-deuterio-2,5-bis(trideuteriomethyl)aniline?
The canonical SMILES for 3-deuterio-2,5-bis(trideuteriomethyl)aniline is [2H]c1cc(C([2H])([2H])[2H])cc(N)c1C([2H])([2H])[2H].
What is the InChIKey of 3-deuterio-2,5-bis(trideuteriomethyl)aniline?
The InChIKey is VOWZNBNDMFLQGM-UAVYNJCWSA-N. The full InChI is InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3/i1D3,2D3,4D.
What are the key properties of 3-deuterio-2,5-bis(trideuteriomethyl)aniline?
3-deuterio-2,5-bis(trideuteriomethyl)aniline has a molecular weight of 128.23 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 3-deuterio-2,5-bis(trideuteriomethyl)aniline is sourced from PubChem (CID 10080420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).