2-(2,3-dihydro-1-benzofuran-2-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine

C13H7Cl6N3O — CID 174712271

IUPAC2-(2,3-dihydro-1-benzofuran-2-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESClC(Cl)(Cl)c1nc(C2Cc3ccccc3O2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C13H7Cl6N3O/c14-12(15,16)10-20-9(21-11(22-10)13(17,18)19)8-5-6-3-1-2-4-7(6)23-8/h1-4,8H,5H2
InChIKeyDAHUYSRLXZHWOI-UHFFFAOYSA-N
MW433.94 g/mol
LogP5.20
Rot. Bonds1

About 2-(2,3-dihydro-1-benzofuran-2-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine

2-(2,3-dihydro-1-benzofuran-2-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine (PubChem CID 174712271) has the molecular formula C13H7Cl6N3O and a molecular weight of 433.94 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-2-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-2-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine
PubChem CID174712271
Molecular FormulaC13H7Cl6N3O
Molecular Weight433.94 g/mol
Exact Mass430.87
IUPAC Name2-(2,3-dihydro-1-benzofuran-2-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESClC(Cl)(Cl)c1nc(C2Cc3ccccc3O2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C13H7Cl6N3O/c14-12(15,16)10-20-9(21-11(22-10)13(17,18)19)8-5-6-3-1-2-4-7(6)23-8/h1-4,8H,5H2
InChIKeyDAHUYSRLXZHWOI-UHFFFAOYSA-N
XLogP5.20
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 55.20
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 2-(2,3-dihydro-1-benzofuran-2-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-2-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine (CID 174712271) is 2-(2,3-dihydro-1-benzofuran-2-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-2-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-2-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine is ClC(Cl)(Cl)c1nc(C2Cc3ccccc3O2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-2-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
The InChIKey is DAHUYSRLXZHWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl6N3O/c14-12(15,16)10-20-9(21-11(22-10)13(17,18)19)8-5-6-3-1-2-4-7(6)23-8/h1-4,8H,5H2.
What are the key properties of 2-(2,3-dihydro-1-benzofuran-2-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
2-(2,3-dihydro-1-benzofuran-2-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine has a molecular weight of 433.94 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-2-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 174712271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).