2,4,5-trichloro-N-ethylaniline

C8H8Cl3N — CID 28512442

IUPAC2,4,5-trichloro-N-ethylaniline
SMILESCCNc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C8H8Cl3N/c1-2-12-8-4-6(10)5(9)3-7(8)11/h3-4,12H,2H2,1H3
InChIKeyPMVUMSHUNIFRAT-UHFFFAOYSA-N
MW224.52 g/mol
LogP4.08
Rot. Bonds2

About 2,4,5-trichloro-N-ethylaniline

2,4,5-trichloro-N-ethylaniline (PubChem CID 28512442) has the molecular formula C8H8Cl3N and a molecular weight of 224.52 g/mol. Its IUPAC name is 2,4,5-trichloro-N-ethylaniline.

Molecular Properties

Compound Name2,4,5-trichloro-N-ethylaniline
PubChem CID28512442
Molecular FormulaC8H8Cl3N
Molecular Weight224.52 g/mol
Exact Mass222.97
IUPAC Name2,4,5-trichloro-N-ethylaniline
SMILESCCNc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C8H8Cl3N/c1-2-12-8-4-6(10)5(9)3-7(8)11/h3-4,12H,2H2,1H3
InChIKeyPMVUMSHUNIFRAT-UHFFFAOYSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-ethylaniline?
The IUPAC name of 2,4,5-trichloro-N-ethylaniline (CID 28512442) is 2,4,5-trichloro-N-ethylaniline.
What is the SMILES notation for 2,4,5-trichloro-N-ethylaniline?
The canonical SMILES for 2,4,5-trichloro-N-ethylaniline is CCNc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2,4,5-trichloro-N-ethylaniline?
The InChIKey is PMVUMSHUNIFRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl3N/c1-2-12-8-4-6(10)5(9)3-7(8)11/h3-4,12H,2H2,1H3.
What are the key properties of 2,4,5-trichloro-N-ethylaniline?
2,4,5-trichloro-N-ethylaniline has a molecular weight of 224.52 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-ethylaniline is sourced from PubChem (CID 28512442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).