1-(5-acetylthiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone

C13H5F13O5S — CID 58764495

About 1-(5-acetylthiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone

1-(5-acetylthiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone (PubChem CID 58764495) has the molecular formula C13H5F13O5S and a molecular weight of 520.22 g/mol. Its IUPAC name is 1-(5-acetylthiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone.

Molecular Properties

• Compound Name: 1-(5-acetylthiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone
• PubChem CID: 58764495
• Molecular Formula: C13H5F13O5S
• Molecular Weight: 520.22 g/mol
• Exact Mass: 519.97
• IUPAC Name: 1-(5-acetylthiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone
• SMILES: CC(=O)c1ccc(C(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F)s1
• InChI: InChI=1S/C13H5F13O5S/c1-4(27)5-2-3-6(32-5)7(28)8(14,15)29-9(16,17)10(18,19)30-11(20,21)12(22,23)31-13(24,25)26/h2-3H,1H3
• InChIKey: HBZAJUUIFRDFJG-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 61.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.22
LogP ≤ 5	5.67
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 1-(5-acetylthiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone?

The IUPAC name of 1-(5-acetylthiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone (CID 58764495) is 1-(5-acetylthiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone.

What is the SMILES notation for 1-(5-acetylthiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone?

The canonical SMILES for 1-(5-acetylthiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone is CC(=O)c1ccc(C(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F)s1.

What is the InChIKey of 1-(5-acetylthiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone?

The InChIKey is HBZAJUUIFRDFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F13O5S/c1-4(27)5-2-3-6(32-5)7(28)8(14,15)29-9(16,17)10(18,19)30-11(20,21)12(22,23)31-13(24,25)26/h2-3H,1H3.

What are the key properties of 1-(5-acetylthiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone?

1-(5-acetylthiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone has a molecular weight of 520.22 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-acetylthiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone is sourced from PubChem (CID 58764495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).