2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone

C16H5F15O3S2 — CID 21093220

About 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone

2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone (PubChem CID 21093220) has the molecular formula C16H5F15O3S2 and a molecular weight of 594.32 g/mol. Its IUPAC name is 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone.

Molecular Properties

• Compound Name: 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone
• PubChem CID: 21093220
• Molecular Formula: C16H5F15O3S2
• Molecular Weight: 594.32 g/mol
• Exact Mass: 593.94
• IUPAC Name: 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone
• SMILES: O=C(c1ccc(-c2cccs2)s1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C16H5F15O3S2/c17-10(18,9(32)8-4-3-7(36-8)6-2-1-5-35-6)33-15(28,29)16(30,31)34-14(26,27)12(21,22)11(19,20)13(23,24)25/h1-5H
• InChIKey: ZDTURDOAJQXRSV-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 35.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.32
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone?

The IUPAC name of 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone (CID 21093220) is 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone.

What is the SMILES notation for 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone?

The canonical SMILES for 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone is O=C(c1ccc(-c2cccs2)s1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone?

The InChIKey is ZDTURDOAJQXRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H5F15O3S2/c17-10(18,9(32)8-4-3-7(36-8)6-2-1-5-35-6)33-15(28,29)16(30,31)34-14(26,27)12(21,22)11(19,20)13(23,24)25/h1-5H.

What are the key properties of 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone?

2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone has a molecular weight of 594.32 g/mol, XLogP of 7.90, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone is sourced from PubChem (CID 21093220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).