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

C19H18Cl6N4O4 — CID 59592160

IUPAC4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(1-ethylperoxyethenyl)aniline
SMILESC=C(OOCC)N(C(=C)OOCC)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C19H18Cl6N4O4/c1-5-30-32-11(3)29(12(4)33-31-6-2)14-9-7-13(8-10-14)15-26-16(18(20,21)22)28-17(27-15)19(23,24)25/h7-10H,3-6H2,1-2H3
InChIKeyUQCKKKYLQUYKRU-UHFFFAOYSA-N
MW579.10 g/mol
LogP6.88
Rot. Bonds10

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

4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(1-ethylperoxyethenyl)aniline (PubChem CID 59592160) has the molecular formula C19H18Cl6N4O4 and a molecular weight of 579.10 g/mol. Its IUPAC name is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(1-ethylperoxyethenyl)aniline.

Molecular Properties

Compound Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(1-ethylperoxyethenyl)aniline
PubChem CID59592160
Molecular FormulaC19H18Cl6N4O4
Molecular Weight579.10 g/mol
Exact Mass575.95
IUPAC Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(1-ethylperoxyethenyl)aniline
SMILESC=C(OOCC)N(C(=C)OOCC)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C19H18Cl6N4O4/c1-5-30-32-11(3)29(12(4)33-31-6-2)14-9-7-13(8-10-14)15-26-16(18(20,21)22)28-17(27-15)19(23,24)25/h7-10H,3-6H2,1-2H3
InChIKeyUQCKKKYLQUYKRU-UHFFFAOYSA-N
XLogP6.88
TPSA78.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.10
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-bis(1-ethylperoxyethenyl)aniline?
The IUPAC name of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(1-ethylperoxyethenyl)aniline (CID 59592160) is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(1-ethylperoxyethenyl)aniline.
What is the SMILES notation for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(1-ethylperoxyethenyl)aniline?
The canonical SMILES for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(1-ethylperoxyethenyl)aniline is C=C(OOCC)N(C(=C)OOCC)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-bis(1-ethylperoxyethenyl)aniline?
The InChIKey is UQCKKKYLQUYKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl6N4O4/c1-5-30-32-11(3)29(12(4)33-31-6-2)14-9-7-13(8-10-14)15-26-16(18(20,21)22)28-17(27-15)19(23,24)25/h7-10H,3-6H2,1-2H3.
What are the key properties of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(1-ethylperoxyethenyl)aniline?
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(1-ethylperoxyethenyl)aniline has a molecular weight of 579.10 g/mol, XLogP of 6.88, 10 rotatable bonds, 0 hydrogen bond donors, and 8 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-bis(1-ethylperoxyethenyl)aniline is sourced from PubChem (CID 59592160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).