[2-[2-(2,2,3,3,3-pentafluoropropanoylamino)-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate

C17H8F15NO5 — CID 600575

About [2-[2-(2,2,3,3,3-pentafluoropropanoylamino)-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate

[2-[2-(2,2,3,3,3-pentafluoropropanoylamino)-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 600575) has the molecular formula C17H8F15NO5 and a molecular weight of 591.22 g/mol. Its IUPAC name is [2-[2-(2,2,3,3,3-pentafluoropropanoylamino)-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

• Compound Name: [2-[2-(2,2,3,3,3-pentafluoropropanoylamino)-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
• PubChem CID: 600575
• Molecular Formula: C17H8F15NO5
• Molecular Weight: 591.22 g/mol
• Exact Mass: 591.02
• IUPAC Name: [2-[2-(2,2,3,3,3-pentafluoropropanoylamino)-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
• SMILES: O=C(NCC(OC(=O)C(F)(F)C(F)(F)F)c1ccccc1OC(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C17H8F15NO5/c18-12(19,15(24,25)26)9(34)33-5-8(38-11(36)14(22,23)17(30,31)32)6-3-1-2-4-7(6)37-10(35)13(20,21)16(27,28)29/h1-4,8H,5H2,(H,33,34)
• InChIKey: FUIRASJGOWFDOR-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.22
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,2,3,3,3-pentafluoropropanoylamino)-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate?

The IUPAC name of [2-[2-(2,2,3,3,3-pentafluoropropanoylamino)-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate (CID 600575) is [2-[2-(2,2,3,3,3-pentafluoropropanoylamino)-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate.

What is the SMILES notation for [2-[2-(2,2,3,3,3-pentafluoropropanoylamino)-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate?

The canonical SMILES for [2-[2-(2,2,3,3,3-pentafluoropropanoylamino)-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate is O=C(NCC(OC(=O)C(F)(F)C(F)(F)F)c1ccccc1OC(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.

What is the InChIKey of [2-[2-(2,2,3,3,3-pentafluoropropanoylamino)-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate?

The InChIKey is FUIRASJGOWFDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F15NO5/c18-12(19,15(24,25)26)9(34)33-5-8(38-11(36)14(22,23)17(30,31)32)6-3-1-2-4-7(6)37-10(35)13(20,21)16(27,28)29/h1-4,8H,5H2,(H,33,34).

What are the key properties of [2-[2-(2,2,3,3,3-pentafluoropropanoylamino)-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate?

[2-[2-(2,2,3,3,3-pentafluoropropanoylamino)-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 591.22 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2,2,3,3,3-pentafluoropropanoylamino)-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 600575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).