2,4,6-trichloro-N-[chloro-(2,4,6-trichlorophenyl)methyl]aniline

C13H6Cl7N — CID 174433894

IUPAC2,4,6-trichloro-N-[chloro-(2,4,6-trichlorophenyl)methyl]aniline
SMILESClc1cc(Cl)c(NC(Cl)c2c(Cl)cc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C13H6Cl7N/c14-5-1-7(16)11(8(17)2-5)13(20)21-12-9(18)3-6(15)4-10(12)19/h1-4,13,21H
InChIKeyZOOVYCPLJAUXIY-UHFFFAOYSA-N
MW424.37 g/mol
LogP7.96
Rot. Bonds3

About 2,4,6-trichloro-N-[chloro-(2,4,6-trichlorophenyl)methyl]aniline

2,4,6-trichloro-N-[chloro-(2,4,6-trichlorophenyl)methyl]aniline (PubChem CID 174433894) has the molecular formula C13H6Cl7N and a molecular weight of 424.37 g/mol. Its IUPAC name is 2,4,6-trichloro-N-[chloro-(2,4,6-trichlorophenyl)methyl]aniline.

Molecular Properties

Compound Name2,4,6-trichloro-N-[chloro-(2,4,6-trichlorophenyl)methyl]aniline
PubChem CID174433894
Molecular FormulaC13H6Cl7N
Molecular Weight424.37 g/mol
Exact Mass420.83
IUPAC Name2,4,6-trichloro-N-[chloro-(2,4,6-trichlorophenyl)methyl]aniline
SMILESClc1cc(Cl)c(NC(Cl)c2c(Cl)cc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C13H6Cl7N/c14-5-1-7(16)11(8(17)2-5)13(20)21-12-9(18)3-6(15)4-10(12)19/h1-4,13,21H
InChIKeyZOOVYCPLJAUXIY-UHFFFAOYSA-N
XLogP7.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.37
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2,4,6-trichloro-N-[chloro-(2,4,6-trichlorophenyl)methyl]aniline?
The IUPAC name of 2,4,6-trichloro-N-[chloro-(2,4,6-trichlorophenyl)methyl]aniline (CID 174433894) is 2,4,6-trichloro-N-[chloro-(2,4,6-trichlorophenyl)methyl]aniline.
What is the SMILES notation for 2,4,6-trichloro-N-[chloro-(2,4,6-trichlorophenyl)methyl]aniline?
The canonical SMILES for 2,4,6-trichloro-N-[chloro-(2,4,6-trichlorophenyl)methyl]aniline is Clc1cc(Cl)c(NC(Cl)c2c(Cl)cc(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of 2,4,6-trichloro-N-[chloro-(2,4,6-trichlorophenyl)methyl]aniline?
The InChIKey is ZOOVYCPLJAUXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl7N/c14-5-1-7(16)11(8(17)2-5)13(20)21-12-9(18)3-6(15)4-10(12)19/h1-4,13,21H.
What are the key properties of 2,4,6-trichloro-N-[chloro-(2,4,6-trichlorophenyl)methyl]aniline?
2,4,6-trichloro-N-[chloro-(2,4,6-trichlorophenyl)methyl]aniline has a molecular weight of 424.37 g/mol, XLogP of 7.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-N-[chloro-(2,4,6-trichlorophenyl)methyl]aniline is sourced from PubChem (CID 174433894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).