3,4-dichloro-2,6-dideuterioaniline

C6H5Cl2N — CID 71315958

IUPAC3,4-dichloro-2,6-dideuterioaniline
SMILES[2H]c1cc(Cl)c(Cl)c([2H])c1N
InChIInChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2/i1D,3D
InChIKeySDYWXFYBZPNOFX-SDTNDFKLSA-N
MW164.03 g/mol
LogP2.58
Rot. Bonds

About 3,4-dichloro-2,6-dideuterioaniline

3,4-dichloro-2,6-dideuterioaniline (PubChem CID 71315958) has the molecular formula C6H5Cl2N and a molecular weight of 164.03 g/mol. Its IUPAC name is 3,4-dichloro-2,6-dideuterioaniline.

Molecular Properties

Compound Name3,4-dichloro-2,6-dideuterioaniline
PubChem CID71315958
Molecular FormulaC6H5Cl2N
Molecular Weight164.03 g/mol
Exact Mass162.99
IUPAC Name3,4-dichloro-2,6-dideuterioaniline
SMILES[2H]c1cc(Cl)c(Cl)c([2H])c1N
InChIInChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2/i1D,3D
InChIKeySDYWXFYBZPNOFX-SDTNDFKLSA-N
XLogP2.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.03
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dichloroaniline
CID 7257
2-Chloroaniline
CID 7240
4-Chloroaniline
CID 7812
3,5-Dichloroaniline
CID 12281
2,5-Dichloroaniline
CID 7262
3-Chloroaniline
CID 7932
3,4-Dichlorophenyl isocyanate
CID 7607
2,3-Dichloroaniline
CID 11844
2,4-Dichloroaniline
CID 11123
4-Chloro-1,2-diaminobenzene
CID 7263
Tcab
CID 26423
4-Chloroaniline hydrochloride
CID 5284363

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-2,6-dideuterioaniline?
The IUPAC name of 3,4-dichloro-2,6-dideuterioaniline (CID 71315958) is 3,4-dichloro-2,6-dideuterioaniline.
What is the SMILES notation for 3,4-dichloro-2,6-dideuterioaniline?
The canonical SMILES for 3,4-dichloro-2,6-dideuterioaniline is [2H]c1cc(Cl)c(Cl)c([2H])c1N.
What is the InChIKey of 3,4-dichloro-2,6-dideuterioaniline?
The InChIKey is SDYWXFYBZPNOFX-SDTNDFKLSA-N. The full InChI is InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2/i1D,3D.
What are the key properties of 3,4-dichloro-2,6-dideuterioaniline?
3,4-dichloro-2,6-dideuterioaniline has a molecular weight of 164.03 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-2,6-dideuterioaniline is sourced from PubChem (CID 71315958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).