2,4-dichloro-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine

C14H6Cl2F17N3O — CID 91504284

About 2,4-dichloro-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine

2,4-dichloro-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine (PubChem CID 91504284) has the molecular formula C14H6Cl2F17N3O and a molecular weight of 626.09 g/mol. Its IUPAC name is 2,4-dichloro-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-dichloro-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine
• PubChem CID: 91504284
• Molecular Formula: C14H6Cl2F17N3O
• Molecular Weight: 626.09 g/mol
• Exact Mass: 624.96
• IUPAC Name: 2,4-dichloro-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine
• SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOc1nc(Cl)nc(Cl)n1
• InChI: InChI=1S/C14H6Cl2F17N3O/c15-4-34-5(16)36-6(35-4)37-3-1-2-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)33/h1-3H2
• InChIKey: GUNDNFAPWHWKOG-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.09
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine?

The IUPAC name of 2,4-dichloro-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine (CID 91504284) is 2,4-dichloro-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine.

What is the SMILES notation for 2,4-dichloro-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine?

The canonical SMILES for 2,4-dichloro-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOc1nc(Cl)nc(Cl)n1.

What is the InChIKey of 2,4-dichloro-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine?

The InChIKey is GUNDNFAPWHWKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2F17N3O/c15-4-34-5(16)36-6(35-4)37-3-1-2-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)33/h1-3H2.

What are the key properties of 2,4-dichloro-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine?

2,4-dichloro-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine has a molecular weight of 626.09 g/mol, XLogP of 7.35, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine is sourced from PubChem (CID 91504284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).