4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-chloro-N-ethylaniline

C13H9Cl7N4 — CID 87692401

IUPAC4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-chloro-N-ethylaniline
SMILESCCN(Cl)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C13H9Cl7N4/c1-2-24(20)8-5-3-7(4-6-8)9-21-10(12(14,15)16)23-11(22-9)13(17,18)19/h3-6H,2H2,1H3
InChIKeyJOVCAPYILUJSMP-UHFFFAOYSA-N
MW469.41 g/mol
LogP6.17
Rot. Bonds3

About 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-chloro-N-ethylaniline

4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-chloro-N-ethylaniline (PubChem CID 87692401) has the molecular formula C13H9Cl7N4 and a molecular weight of 469.41 g/mol. Its IUPAC name is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-chloro-N-ethylaniline.

Molecular Properties

Compound Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-chloro-N-ethylaniline
PubChem CID87692401
Molecular FormulaC13H9Cl7N4
Molecular Weight469.41 g/mol
Exact Mass465.86
IUPAC Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-chloro-N-ethylaniline
SMILESCCN(Cl)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C13H9Cl7N4/c1-2-24(20)8-5-3-7(4-6-8)9-21-10(12(14,15)16)23-11(22-9)13(17,18)19/h3-6H,2H2,1H3
InChIKeyJOVCAPYILUJSMP-UHFFFAOYSA-N
XLogP6.17
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.41
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-chloro-N-ethylaniline?
The IUPAC name of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-chloro-N-ethylaniline (CID 87692401) is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-chloro-N-ethylaniline.
What is the SMILES notation for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-chloro-N-ethylaniline?
The canonical SMILES for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-chloro-N-ethylaniline is CCN(Cl)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-chloro-N-ethylaniline?
The InChIKey is JOVCAPYILUJSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl7N4/c1-2-24(20)8-5-3-7(4-6-8)9-21-10(12(14,15)16)23-11(22-9)13(17,18)19/h3-6H,2H2,1H3.
What are the key properties of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-chloro-N-ethylaniline?
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-chloro-N-ethylaniline has a molecular weight of 469.41 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-chloro-N-ethylaniline is sourced from PubChem (CID 87692401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).