2,3,6-trichloro-4-ethoxyaniline

C8H8Cl3NO — CID 130156240

IUPAC2,3,6-trichloro-4-ethoxyaniline
SMILESCCOc1cc(Cl)c(N)c(Cl)c1Cl
InChIInChI=1S/C8H8Cl3NO/c1-2-13-5-3-4(9)8(12)7(11)6(5)10/h3H,2,12H2,1H3
InChIKeyISOZVHOYZQZCJA-UHFFFAOYSA-N
MW240.52 g/mol
LogP3.63
Rot. Bonds2

About 2,3,6-trichloro-4-ethoxyaniline

2,3,6-trichloro-4-ethoxyaniline (PubChem CID 130156240) has the molecular formula C8H8Cl3NO and a molecular weight of 240.52 g/mol. Its IUPAC name is 2,3,6-trichloro-4-ethoxyaniline.

Molecular Properties

Compound Name2,3,6-trichloro-4-ethoxyaniline
PubChem CID130156240
Molecular FormulaC8H8Cl3NO
Molecular Weight240.52 g/mol
Exact Mass238.97
IUPAC Name2,3,6-trichloro-4-ethoxyaniline
SMILESCCOc1cc(Cl)c(N)c(Cl)c1Cl
InChIInChI=1S/C8H8Cl3NO/c1-2-13-5-3-4(9)8(12)7(11)6(5)10/h3H,2,12H2,1H3
InChIKeyISOZVHOYZQZCJA-UHFFFAOYSA-N
XLogP3.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trichloro-4-ethoxyaniline?
The IUPAC name of 2,3,6-trichloro-4-ethoxyaniline (CID 130156240) is 2,3,6-trichloro-4-ethoxyaniline.
What is the SMILES notation for 2,3,6-trichloro-4-ethoxyaniline?
The canonical SMILES for 2,3,6-trichloro-4-ethoxyaniline is CCOc1cc(Cl)c(N)c(Cl)c1Cl.
What is the InChIKey of 2,3,6-trichloro-4-ethoxyaniline?
The InChIKey is ISOZVHOYZQZCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl3NO/c1-2-13-5-3-4(9)8(12)7(11)6(5)10/h3H,2,12H2,1H3.
What are the key properties of 2,3,6-trichloro-4-ethoxyaniline?
2,3,6-trichloro-4-ethoxyaniline has a molecular weight of 240.52 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trichloro-4-ethoxyaniline is sourced from PubChem (CID 130156240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).