1-chloro-N-(chloromethyl)methanamine;2-(2-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine

C13H9Cl9N4 — CID 126707772

IUPAC1-chloro-N-(chloromethyl)methanamine;2-(2-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESClCNCCl.Clc1ccccc1-c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C11H4Cl7N3.C2H5Cl2N/c12-6-4-2-1-3-5(6)7-19-8(10(13,14)15)21-9(20-7)11(16,17)18;3-1-5-2-4/h1-4H;5H,1-2H2
InChIKeyNXNIPOIXBXWZIN-UHFFFAOYSA-N
MW540.32 g/mol
LogP6.81
Rot. Bonds3

About 1-chloro-N-(chloromethyl)methanamine;2-(2-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine

1-chloro-N-(chloromethyl)methanamine;2-(2-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine (PubChem CID 126707772) has the molecular formula C13H9Cl9N4 and a molecular weight of 540.32 g/mol. Its IUPAC name is 1-chloro-N-(chloromethyl)methanamine;2-(2-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name1-chloro-N-(chloromethyl)methanamine;2-(2-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
PubChem CID126707772
Molecular FormulaC13H9Cl9N4
Molecular Weight540.32 g/mol
Exact Mass535.80
IUPAC Name1-chloro-N-(chloromethyl)methanamine;2-(2-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESClCNCCl.Clc1ccccc1-c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C11H4Cl7N3.C2H5Cl2N/c12-6-4-2-1-3-5(6)7-19-8(10(13,14)15)21-9(20-7)11(16,17)18;3-1-5-2-4/h1-4H;5H,1-2H2
InChIKeyNXNIPOIXBXWZIN-UHFFFAOYSA-N
XLogP6.81
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.32
LogP ≤ 56.81
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 1-chloro-N-(chloromethyl)methanamine;2-(2-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 1-chloro-N-(chloromethyl)methanamine;2-(2-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine (CID 126707772) is 1-chloro-N-(chloromethyl)methanamine;2-(2-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 1-chloro-N-(chloromethyl)methanamine;2-(2-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 1-chloro-N-(chloromethyl)methanamine;2-(2-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine is ClCNCCl.Clc1ccccc1-c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 1-chloro-N-(chloromethyl)methanamine;2-(2-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
The InChIKey is NXNIPOIXBXWZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4Cl7N3.C2H5Cl2N/c12-6-4-2-1-3-5(6)7-19-8(10(13,14)15)21-9(20-7)11(16,17)18;3-1-5-2-4/h1-4H;5H,1-2H2.
What are the key properties of 1-chloro-N-(chloromethyl)methanamine;2-(2-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
1-chloro-N-(chloromethyl)methanamine;2-(2-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine has a molecular weight of 540.32 g/mol, XLogP of 6.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(chloromethyl)methanamine;2-(2-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 126707772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).