2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine

C26H14Cl12N6O4 — CID 158509577

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESClC(Cl)(Cl)c1nc(Cc2ccc3c(c2)OCO3)nc(C(Cl)(Cl)Cl)n1.ClC(Cl)(Cl)c1nc(Cc2ccc3c(c2)OCO3)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/2C13H7Cl6N3O2/c2*14-12(15,16)10-20-9(21-11(22-10)13(17,18)19)4-6-1-2-7-8(3-6)24-5-23-7/h2*1-3H,4-5H2
InChIKeyHKWREKMLRAQAPR-UHFFFAOYSA-N
MW899.87 g/mol
LogP9.69
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine

2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine (PubChem CID 158509577) has the molecular formula C26H14Cl12N6O4 and a molecular weight of 899.87 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
PubChem CID158509577
Molecular FormulaC26H14Cl12N6O4
Molecular Weight899.87 g/mol
Exact Mass893.73
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESClC(Cl)(Cl)c1nc(Cc2ccc3c(c2)OCO3)nc(C(Cl)(Cl)Cl)n1.ClC(Cl)(Cl)c1nc(Cc2ccc3c(c2)OCO3)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/2C13H7Cl6N3O2/c2*14-12(15,16)10-20-9(21-11(22-10)13(17,18)19)4-6-1-2-7-8(3-6)24-5-23-7/h2*1-3H,4-5H2
InChIKeyHKWREKMLRAQAPR-UHFFFAOYSA-N
XLogP9.69
TPSA114.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.87
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine
CID 141180684
4-(1,3-benzodioxol-5-ylmethyl)-6-(trichloromethyl)triazine
CID 68951760
2-(1,3-benzodioxol-5-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2,4,6-tris(1,3-dibromopropyl)-1,3,5-triazine
CID 146547677
5-(2,4,4,4-tetrachlorobutyl)-1,3-benzodioxole
CID 12867442
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124
5-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)pyridine
CID 154715537
3-(1,3-benzodioxol-5-ylmethyl)pyridine
CID 173231937
4-(1,3-benzodioxol-5-ylmethyl)pyrimidine
CID 91734828
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
(3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol
CID 672503
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine (CID 158509577) is 2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine is ClC(Cl)(Cl)c1nc(Cc2ccc3c(c2)OCO3)nc(C(Cl)(Cl)Cl)n1.ClC(Cl)(Cl)c1nc(Cc2ccc3c(c2)OCO3)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
The InChIKey is HKWREKMLRAQAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H7Cl6N3O2/c2*14-12(15,16)10-20-9(21-11(22-10)13(17,18)19)4-6-1-2-7-8(3-6)24-5-23-7/h2*1-3H,4-5H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine has a molecular weight of 899.87 g/mol, XLogP of 9.69, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 158509577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).