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

C8H9Cl6N5 — CID 134989198

IUPACN-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylmethanediamine
SMILESCN(C)CNc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C8H9Cl6N5/c1-19(2)3-15-6-17-4(7(9,10)11)16-5(18-6)8(12,13)14/h3H2,1-2H3,(H,15,16,17,18)
InChIKeyYTBXONQGJDXCBW-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.46
Rot. Bonds3

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

N-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylmethanediamine (PubChem CID 134989198) has the molecular formula C8H9Cl6N5 and a molecular weight of 387.91 g/mol. Its IUPAC name is N-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylmethanediamine.

Molecular Properties

Compound NameN-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylmethanediamine
PubChem CID134989198
Molecular FormulaC8H9Cl6N5
Molecular Weight387.91 g/mol
Exact Mass384.90
IUPAC NameN-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylmethanediamine
SMILESCN(C)CNc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C8H9Cl6N5/c1-19(2)3-15-6-17-4(7(9,10)11)16-5(18-6)8(12,13)14/h3H2,1-2H3,(H,15,16,17,18)
InChIKeyYTBXONQGJDXCBW-UHFFFAOYSA-N
XLogP3.46
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylmethanediamine?
The IUPAC name of N-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylmethanediamine (CID 134989198) is N-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylmethanediamine.
What is the SMILES notation for N-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylmethanediamine?
The canonical SMILES for N-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylmethanediamine is CN(C)CNc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of N-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylmethanediamine?
The InChIKey is YTBXONQGJDXCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl6N5/c1-19(2)3-15-6-17-4(7(9,10)11)16-5(18-6)8(12,13)14/h3H2,1-2H3,(H,15,16,17,18).
What are the key properties of N-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylmethanediamine?
N-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylmethanediamine has a molecular weight of 387.91 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylmethanediamine is sourced from PubChem (CID 134989198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).