6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexyl 2,2,3,3,4,4,4-heptafluorobutanoate

C14H13F14NO3 — CID 91736164

About 6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexyl 2,2,3,3,4,4,4-heptafluorobutanoate

6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91736164) has the molecular formula C14H13F14NO3 and a molecular weight of 509.23 g/mol. Its IUPAC name is 6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

• Compound Name: 6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexyl 2,2,3,3,4,4,4-heptafluorobutanoate
• PubChem CID: 91736164
• Molecular Formula: C14H13F14NO3
• Molecular Weight: 509.23 g/mol
• Exact Mass: 509.07
• IUPAC Name: 6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexyl 2,2,3,3,4,4,4-heptafluorobutanoate
• SMILES: O=C(NCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C14H13F14NO3/c15-9(16,11(19,20)13(23,24)25)7(30)29-5-3-1-2-4-6-32-8(31)10(17,18)12(21,22)14(26,27)28/h1-6H2,(H,29,30)
• InChIKey: AIEANBIIGMZCRV-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.23
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexyl 2,2,3,3,4,4,4-heptafluorobutanoate?

The IUPAC name of 6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91736164) is 6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexyl 2,2,3,3,4,4,4-heptafluorobutanoate.

What is the SMILES notation for 6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexyl 2,2,3,3,4,4,4-heptafluorobutanoate?

The canonical SMILES for 6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(NCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexyl 2,2,3,3,4,4,4-heptafluorobutanoate?

The InChIKey is AIEANBIIGMZCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F14NO3/c15-9(16,11(19,20)13(23,24)25)7(30)29-5-3-1-2-4-6-32-8(31)10(17,18)12(21,22)14(26,27)28/h1-6H2,(H,29,30).

What are the key properties of 6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexyl 2,2,3,3,4,4,4-heptafluorobutanoate?

6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 509.23 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91736164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).