2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline

C15H2F21NO — CID 139811474

About 2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline

2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline (PubChem CID 139811474) has the molecular formula C15H2F21NO and a molecular weight of 611.14 g/mol. Its IUPAC name is 2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline.

Molecular Properties

• Compound Name: 2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline
• PubChem CID: 139811474
• Molecular Formula: C15H2F21NO
• Molecular Weight: 611.14 g/mol
• Exact Mass: 610.98
• IUPAC Name: 2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline
• SMILES: Nc1c(F)c(F)c(F)c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1F
• InChI: InChI=1S/C15H2F21NO/c16-1-2(17)5(37)4(19)6(3(1)18)38-8(21)7(20)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36/h37H2
• InChIKey: ILGQWPXUHJMKMD-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 35.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.14
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline?

The IUPAC name of 2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline (CID 139811474) is 2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline.

What is the SMILES notation for 2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline?

The canonical SMILES for 2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline is Nc1c(F)c(F)c(F)c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1F.

What is the InChIKey of 2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline?

The InChIKey is ILGQWPXUHJMKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H2F21NO/c16-1-2(17)5(37)4(19)6(3(1)18)38-8(21)7(20)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36/h37H2.

What are the key properties of 2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline?

2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline has a molecular weight of 611.14 g/mol, XLogP of 7.69, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,6-tetrafluoro-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)aniline is sourced from PubChem (CID 139811474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).