5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate

C₁₅H₁₀F₆NO₆- — CID 164747353

About 5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate

5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate (PubChem CID 164747353) has the molecular formula C₁₅H₁₀F₆NO₆- and a molecular weight of 414.23 g/mol. Its IUPAC name is 5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate.

Molecular Properties

• Compound Name: 5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate
• PubChem CID: 164747353
• Molecular Formula: C₁₅H₁₀F₆NO₆-
• Molecular Weight: 414.23 g/mol
• Exact Mass: 414.04
• IUPAC Name: 5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate
• SMILES: CC(=O)N(C(=O)COC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-])c1ccccc1
• InChI: InChI=1S/C15H11F6NO6/c1-8(23)22(9-5-3-2-4-6-9)10(24)7-28-12(27)14(18,19)15(20,21)13(16,17)11(25)26/h2-6H,7H2,1H3,(H,25,26)/p-1
• InChIKey: SNLRLMQPHMZSQO-UHFFFAOYSA-M
• XLogP: 0.77
• TPSA: 103.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.23
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate?

The IUPAC name of 5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate (CID 164747353) is 5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate.

What is the SMILES notation for 5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate?

The canonical SMILES for 5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate is CC(=O)N(C(=O)COC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-])c1ccccc1.

What is the InChIKey of 5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate?

The InChIKey is SNLRLMQPHMZSQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11F6NO6/c1-8(23)22(9-5-3-2-4-6-9)10(24)7-28-12(27)14(18,19)15(20,21)13(16,17)11(25)26/h2-6H,7H2,1H3,(H,25,26)/p-1.

What are the key properties of 5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate?

5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate has a molecular weight of 414.23 g/mol, XLogP of 0.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(N-acetylanilino)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate is sourced from PubChem (CID 164747353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164747353 — identifiers, structure, computed properties (public domain)

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