2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-[6-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoylamino)hexyl]hexanamide

C18H14F22N2O2 — CID 177421303

About 2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-[6-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoylamino)hexyl]hexanamide

2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-[6-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoylamino)hexyl]hexanamide (PubChem CID 177421303) has the molecular formula C18H14F22N2O2 and a molecular weight of 708.28 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-[6-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoylamino)hexyl]hexanamide.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-[6-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoylamino)hexyl]hexanamide
• PubChem CID: 177421303
• Molecular Formula: C18H14F22N2O2
• Molecular Weight: 708.28 g/mol
• Exact Mass: 708.07
• IUPAC Name: 2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-[6-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoylamino)hexyl]hexanamide
• SMILES: O=C(NCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C18H14F22N2O2/c19-9(20,11(23,24)13(27,28)15(31,32)17(35,36)37)7(43)41-5-3-1-2-4-6-42-8(44)10(21,22)12(25,26)14(29,30)16(33,34)18(38,39)40/h1-6H2,(H,41,43)(H,42,44)
• InChIKey: AYEUSKREGLQNQA-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.28
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-[6-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoylamino)hexyl]hexanamide?

The IUPAC name of 2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-[6-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoylamino)hexyl]hexanamide (CID 177421303) is 2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-[6-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoylamino)hexyl]hexanamide.

What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-[6-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoylamino)hexyl]hexanamide?

The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-[6-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoylamino)hexyl]hexanamide is O=C(NCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-[6-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoylamino)hexyl]hexanamide?

The InChIKey is AYEUSKREGLQNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F22N2O2/c19-9(20,11(23,24)13(27,28)15(31,32)17(35,36)37)7(43)41-5-3-1-2-4-6-42-8(44)10(21,22)12(25,26)14(29,30)16(33,34)18(38,39)40/h1-6H2,(H,41,43)(H,42,44).

What are the key properties of 2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-[6-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoylamino)hexyl]hexanamide?

2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-[6-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoylamino)hexyl]hexanamide has a molecular weight of 708.28 g/mol, XLogP of 6.99, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-[6-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoylamino)hexyl]hexanamide is sourced from PubChem (CID 177421303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).