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

C13H9Cl7N4 — CID 87692400

IUPAC4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(1-chloroethyl)aniline
SMILESCC(Cl)Nc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C13H9Cl7N4/c1-6(14)21-8-4-2-7(3-5-8)9-22-10(12(15,16)17)24-11(23-9)13(18,19)20/h2-6,21H,1H3
InChIKeyMLNVMAUAKUXCSF-UHFFFAOYSA-N
MW469.41 g/mol
LogP6.19
Rot. Bonds3

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

4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(1-chloroethyl)aniline (PubChem CID 87692400) 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-(1-chloroethyl)aniline.

Molecular Properties

Compound Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(1-chloroethyl)aniline
PubChem CID87692400
Molecular FormulaC13H9Cl7N4
Molecular Weight469.41 g/mol
Exact Mass465.86
IUPAC Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(1-chloroethyl)aniline
SMILESCC(Cl)Nc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C13H9Cl7N4/c1-6(14)21-8-4-2-7(3-5-8)9-22-10(12(15,16)17)24-11(23-9)13(18,19)20/h2-6,21H,1H3
InChIKeyMLNVMAUAKUXCSF-UHFFFAOYSA-N
XLogP6.19
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.41
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-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-(1-chloroethyl)aniline?
The IUPAC name of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(1-chloroethyl)aniline (CID 87692400) is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(1-chloroethyl)aniline.
What is the SMILES notation for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(1-chloroethyl)aniline?
The canonical SMILES for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(1-chloroethyl)aniline is CC(Cl)Nc1ccc(-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-(1-chloroethyl)aniline?
The InChIKey is MLNVMAUAKUXCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl7N4/c1-6(14)21-8-4-2-7(3-5-8)9-22-10(12(15,16)17)24-11(23-9)13(18,19)20/h2-6,21H,1H3.
What are the key properties of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(1-chloroethyl)aniline?
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(1-chloroethyl)aniline has a molecular weight of 469.41 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 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-(1-chloroethyl)aniline is sourced from PubChem (CID 87692400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).