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

C13H10Cl6N4 — CID 1005177

IUPAC4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C13H10Cl6N4/c1-23(2)8-5-3-7(4-6-8)9-20-10(12(14,15)16)22-11(21-9)13(17,18)19/h3-6H,1-2H3
InChIKeyBQDYCEVQZUKVKO-UHFFFAOYSA-N
MW434.97 g/mol
LogP5.26
Rot. Bonds2

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

4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-dimethylaniline (PubChem CID 1005177) has the molecular formula C13H10Cl6N4 and a molecular weight of 434.97 g/mol. Its IUPAC name is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-dimethylaniline
PubChem CID1005177
Molecular FormulaC13H10Cl6N4
Molecular Weight434.97 g/mol
Exact Mass431.90
IUPAC Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C13H10Cl6N4/c1-23(2)8-5-3-7(4-6-8)9-20-10(12(14,15)16)22-11(21-9)13(17,18)19/h3-6H,1-2H3
InChIKeyBQDYCEVQZUKVKO-UHFFFAOYSA-N
XLogP5.26
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.97
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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,N-dimethylaniline?
The IUPAC name of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-dimethylaniline (CID 1005177) is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-dimethylaniline is CN(C)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,N-dimethylaniline?
The InChIKey is BQDYCEVQZUKVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl6N4/c1-23(2)8-5-3-7(4-6-8)9-20-10(12(14,15)16)22-11(21-9)13(17,18)19/h3-6H,1-2H3.
What are the key properties of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-dimethylaniline?
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-dimethylaniline has a molecular weight of 434.97 g/mol, XLogP of 5.26, 2 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,N-dimethylaniline is sourced from PubChem (CID 1005177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).