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

C17H18Cl6N4 — CID 89122539

IUPAC4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-di(propan-2-yl)aniline
SMILESCC(C)N(c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1)C(C)C
InChIInChI=1S/C17H18Cl6N4/c1-9(2)27(10(3)4)12-7-5-11(6-8-12)13-24-14(16(18,19)20)26-15(25-13)17(21,22)23/h5-10H,1-4H3
InChIKeyLMKUABRQVUBBJT-UHFFFAOYSA-N
MW491.08 g/mol
LogP6.82
Rot. Bonds4

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

4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-di(propan-2-yl)aniline (PubChem CID 89122539) has the molecular formula C17H18Cl6N4 and a molecular weight of 491.08 g/mol. Its IUPAC name is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-di(propan-2-yl)aniline.

Molecular Properties

Compound Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-di(propan-2-yl)aniline
PubChem CID89122539
Molecular FormulaC17H18Cl6N4
Molecular Weight491.08 g/mol
Exact Mass487.97
IUPAC Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-di(propan-2-yl)aniline
SMILESCC(C)N(c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1)C(C)C
InChIInChI=1S/C17H18Cl6N4/c1-9(2)27(10(3)4)12-7-5-11(6-8-12)13-24-14(16(18,19)20)26-15(25-13)17(21,22)23/h5-10H,1-4H3
InChIKeyLMKUABRQVUBBJT-UHFFFAOYSA-N
XLogP6.82
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.08
LogP ≤ 56.82
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-di(propan-2-yl)aniline?
The IUPAC name of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-di(propan-2-yl)aniline (CID 89122539) is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-di(propan-2-yl)aniline.
What is the SMILES notation for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-di(propan-2-yl)aniline?
The canonical SMILES for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-di(propan-2-yl)aniline is CC(C)N(c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1)C(C)C.
What is the InChIKey of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-di(propan-2-yl)aniline?
The InChIKey is LMKUABRQVUBBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl6N4/c1-9(2)27(10(3)4)12-7-5-11(6-8-12)13-24-14(16(18,19)20)26-15(25-13)17(21,22)23/h5-10H,1-4H3.
What are the key properties of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-di(propan-2-yl)aniline?
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-di(propan-2-yl)aniline has a molecular weight of 491.08 g/mol, XLogP of 6.82, 4 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-di(propan-2-yl)aniline is sourced from PubChem (CID 89122539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).