octyl N-[2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate

C21H22F11NO3 — CID 139811497

About octyl N-[2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate

octyl N-[2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate (PubChem CID 139811497) has the molecular formula C21H22F11NO3 and a molecular weight of 545.39 g/mol. Its IUPAC name is octyl N-[2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate.

Molecular Properties

• Compound Name: octyl N-[2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate
• PubChem CID: 139811497
• Molecular Formula: C21H22F11NO3
• Molecular Weight: 545.39 g/mol
• Exact Mass: 545.14
• IUPAC Name: octyl N-[2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate
• SMILES: CCCCCCCCOC(=O)Nc1ccccc1OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C21H22F11NO3/c1-2-3-4-5-6-9-12-35-17(34)33-13-10-7-8-11-14(13)36-16(23)15(22)18(24,25)19(26,27)20(28,29)21(30,31)32/h7-8,10-11H,2-6,9,12H2,1H3,(H,33,34)
• InChIKey: CGJDZUUTJYFHQX-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.39
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of octyl N-[2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate?

The IUPAC name of octyl N-[2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate (CID 139811497) is octyl N-[2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate.

What is the SMILES notation for octyl N-[2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate?

The canonical SMILES for octyl N-[2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate is CCCCCCCCOC(=O)Nc1ccccc1OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of octyl N-[2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate?

The InChIKey is CGJDZUUTJYFHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F11NO3/c1-2-3-4-5-6-9-12-35-17(34)33-13-10-7-8-11-14(13)36-16(23)15(22)18(24,25)19(26,27)20(28,29)21(30,31)32/h7-8,10-11H,2-6,9,12H2,1H3,(H,33,34).

What are the key properties of octyl N-[2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate?

octyl N-[2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate has a molecular weight of 545.39 g/mol, XLogP of 8.55, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for octyl N-[2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate is sourced from PubChem (CID 139811497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).