4-(octoxymethyl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole

C19H24F13N3O — CID 132582709

About 4-(octoxymethyl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole

4-(octoxymethyl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole (PubChem CID 132582709) has the molecular formula C19H24F13N3O and a molecular weight of 557.40 g/mol. Its IUPAC name is 4-(octoxymethyl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole.

Molecular Properties

• Compound Name: 4-(octoxymethyl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole
• PubChem CID: 132582709
• Molecular Formula: C19H24F13N3O
• Molecular Weight: 557.40 g/mol
• Exact Mass: 557.17
• IUPAC Name: 4-(octoxymethyl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole
• SMILES: CCCCCCCCOCc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
• InChI: InChI=1S/C19H24F13N3O/c1-2-3-4-5-6-7-10-36-12-13-11-35(34-33-13)9-8-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h11H,2-10,12H2,1H3
• InChIKey: XBSCWJYMNIKADR-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 39.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.40
LogP ≤ 5	7.28
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 4-(octoxymethyl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole?

The IUPAC name of 4-(octoxymethyl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole (CID 132582709) is 4-(octoxymethyl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole.

What is the SMILES notation for 4-(octoxymethyl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole?

The canonical SMILES for 4-(octoxymethyl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole is CCCCCCCCOCc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1.

What is the InChIKey of 4-(octoxymethyl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole?

The InChIKey is XBSCWJYMNIKADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F13N3O/c1-2-3-4-5-6-7-10-36-12-13-11-35(34-33-13)9-8-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h11H,2-10,12H2,1H3.

What are the key properties of 4-(octoxymethyl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole?

4-(octoxymethyl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole has a molecular weight of 557.40 g/mol, XLogP of 7.28, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(octoxymethyl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole is sourced from PubChem (CID 132582709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).