2-[(E)-2-phenylethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine

C13H7Cl6N3 — CID 15596944

IUPAC2-[(E)-2-phenylethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESClC(Cl)(Cl)c1nc(/C=C/c2ccccc2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C13H7Cl6N3/c14-12(15,16)10-20-9(21-11(22-10)13(17,18)19)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+
InChIKeyDQMOHZLFVGYNAN-VOTSOKGWSA-N
MW417.94 g/mol
LogP5.70
Rot. Bonds2

About 2-[(E)-2-phenylethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine

2-[(E)-2-phenylethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine (PubChem CID 15596944) has the molecular formula C13H7Cl6N3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 2-[(E)-2-phenylethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[(E)-2-phenylethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
PubChem CID15596944
Molecular FormulaC13H7Cl6N3
Molecular Weight417.94 g/mol
Exact Mass414.88
IUPAC Name2-[(E)-2-phenylethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESClC(Cl)(Cl)c1nc(/C=C/c2ccccc2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C13H7Cl6N3/c14-12(15,16)10-20-9(21-11(22-10)13(17,18)19)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+
InChIKeyDQMOHZLFVGYNAN-VOTSOKGWSA-N
XLogP5.70
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[(E)-2-phenylethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 2-[(E)-2-phenylethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine (CID 15596944) is 2-[(E)-2-phenylethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-[(E)-2-phenylethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 2-[(E)-2-phenylethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine is ClC(Cl)(Cl)c1nc(/C=C/c2ccccc2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 2-[(E)-2-phenylethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The InChIKey is DQMOHZLFVGYNAN-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H7Cl6N3/c14-12(15,16)10-20-9(21-11(22-10)13(17,18)19)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+.
What are the key properties of 2-[(E)-2-phenylethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
2-[(E)-2-phenylethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine has a molecular weight of 417.94 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-phenylethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 15596944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).