2-chloro-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazine

C19H8ClF26N3O2 — CID 18671283

About 2-chloro-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazine

2-chloro-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazine (PubChem CID 18671283) has the molecular formula C19H8ClF26N3O2 and a molecular weight of 839.69 g/mol. Its IUPAC name is 2-chloro-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-chloro-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazine
• PubChem CID: 18671283
• Molecular Formula: C19H8ClF26N3O2
• Molecular Weight: 839.69 g/mol
• Exact Mass: 838.99
• IUPAC Name: 2-chloro-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazine
• SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1nc(Cl)nc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1
• InChI: InChI=1S/C19H8ClF26N3O2/c20-5-47-6(50-3-1-8(21,22)10(25,26)12(29,30)14(33,34)16(37,38)18(41,42)43)49-7(48-5)51-4-2-9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)19(44,45)46/h1-4H2
• InChIKey: UBCCETOMPGFAPI-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.69
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazine?

The IUPAC name of 2-chloro-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazine (CID 18671283) is 2-chloro-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazine.

What is the SMILES notation for 2-chloro-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazine?

The canonical SMILES for 2-chloro-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazine is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1nc(Cl)nc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1.

What is the InChIKey of 2-chloro-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazine?

The InChIKey is UBCCETOMPGFAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8ClF26N3O2/c20-5-47-6(50-3-1-8(21,22)10(25,26)12(29,30)14(33,34)16(37,38)18(41,42)43)49-7(48-5)51-4-2-9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)19(44,45)46/h1-4H2.

What are the key properties of 2-chloro-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazine?

2-chloro-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazine has a molecular weight of 839.69 g/mol, XLogP of 9.54, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazine is sourced from PubChem (CID 18671283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).