ethane;N,N,2-trichloroaniline

C8H10Cl3N — CID 90006156

IUPACethane;N,N,2-trichloroaniline
SMILESCC.Clc1ccccc1N(Cl)Cl
InChIInChI=1S/C6H4Cl3N.C2H6/c7-5-3-1-2-4-6(5)10(8)9;1-2/h1-4H;1-2H3
InChIKeyVRFMBTDQEJAYCM-UHFFFAOYSA-N
MW226.53 g/mol
LogP4.48
Rot. Bonds1

About ethane;N,N,2-trichloroaniline

ethane;N,N,2-trichloroaniline (PubChem CID 90006156) has the molecular formula C8H10Cl3N and a molecular weight of 226.53 g/mol. Its IUPAC name is ethane;N,N,2-trichloroaniline.

Molecular Properties

Compound Nameethane;N,N,2-trichloroaniline
PubChem CID90006156
Molecular FormulaC8H10Cl3N
Molecular Weight226.53 g/mol
Exact Mass224.99
IUPAC Nameethane;N,N,2-trichloroaniline
SMILESCC.Clc1ccccc1N(Cl)Cl
InChIInChI=1S/C6H4Cl3N.C2H6/c7-5-3-1-2-4-6(5)10(8)9;1-2/h1-4H;1-2H3
InChIKeyVRFMBTDQEJAYCM-UHFFFAOYSA-N
XLogP4.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.53
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N,N,2-trichloroaniline?
The IUPAC name of ethane;N,N,2-trichloroaniline (CID 90006156) is ethane;N,N,2-trichloroaniline.
What is the SMILES notation for ethane;N,N,2-trichloroaniline?
The canonical SMILES for ethane;N,N,2-trichloroaniline is CC.Clc1ccccc1N(Cl)Cl.
What is the InChIKey of ethane;N,N,2-trichloroaniline?
The InChIKey is VRFMBTDQEJAYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl3N.C2H6/c7-5-3-1-2-4-6(5)10(8)9;1-2/h1-4H;1-2H3.
What are the key properties of ethane;N,N,2-trichloroaniline?
ethane;N,N,2-trichloroaniline has a molecular weight of 226.53 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N,N,2-trichloroaniline is sourced from PubChem (CID 90006156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).