1-(3,3-difluorobutan-2-yloxy)-1,1-difluoro-2,2,3-trimethyl-3-(1,1,2,2-tetrafluoro-3-methoxybutoxy)butane

C16H26F8O3 — CID 88866204

About 1-(3,3-difluorobutan-2-yloxy)-1,1-difluoro-2,2,3-trimethyl-3-(1,1,2,2-tetrafluoro-3-methoxybutoxy)butane

1-(3,3-difluorobutan-2-yloxy)-1,1-difluoro-2,2,3-trimethyl-3-(1,1,2,2-tetrafluoro-3-methoxybutoxy)butane (PubChem CID 88866204) has the molecular formula C16H26F8O3 and a molecular weight of 418.37 g/mol. Its IUPAC name is 1-(3,3-difluorobutan-2-yloxy)-1,1-difluoro-2,2,3-trimethyl-3-(1,1,2,2-tetrafluoro-3-methoxybutoxy)butane.

Molecular Properties

• Compound Name: 1-(3,3-difluorobutan-2-yloxy)-1,1-difluoro-2,2,3-trimethyl-3-(1,1,2,2-tetrafluoro-3-methoxybutoxy)butane
• PubChem CID: 88866204
• Molecular Formula: C16H26F8O3
• Molecular Weight: 418.37 g/mol
• Exact Mass: 418.18
• IUPAC Name: 1-(3,3-difluorobutan-2-yloxy)-1,1-difluoro-2,2,3-trimethyl-3-(1,1,2,2-tetrafluoro-3-methoxybutoxy)butane
• SMILES: COC(C)C(F)(F)C(F)(F)OC(C)(C)C(C)(C)C(F)(F)OC(C)C(C)(F)F
• InChI: InChI=1S/C16H26F8O3/c1-9(13(7,17)18)26-15(21,22)11(3,4)12(5,6)27-16(23,24)14(19,20)10(2)25-8/h9-10H,1-8H3
• InChIKey: FZPFFAOEMAQZCE-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.37
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorobutan-2-yloxy)-1,1-difluoro-2,2,3-trimethyl-3-(1,1,2,2-tetrafluoro-3-methoxybutoxy)butane?

The IUPAC name of 1-(3,3-difluorobutan-2-yloxy)-1,1-difluoro-2,2,3-trimethyl-3-(1,1,2,2-tetrafluoro-3-methoxybutoxy)butane (CID 88866204) is 1-(3,3-difluorobutan-2-yloxy)-1,1-difluoro-2,2,3-trimethyl-3-(1,1,2,2-tetrafluoro-3-methoxybutoxy)butane.

What is the SMILES notation for 1-(3,3-difluorobutan-2-yloxy)-1,1-difluoro-2,2,3-trimethyl-3-(1,1,2,2-tetrafluoro-3-methoxybutoxy)butane?

The canonical SMILES for 1-(3,3-difluorobutan-2-yloxy)-1,1-difluoro-2,2,3-trimethyl-3-(1,1,2,2-tetrafluoro-3-methoxybutoxy)butane is COC(C)C(F)(F)C(F)(F)OC(C)(C)C(C)(C)C(F)(F)OC(C)C(C)(F)F.

What is the InChIKey of 1-(3,3-difluorobutan-2-yloxy)-1,1-difluoro-2,2,3-trimethyl-3-(1,1,2,2-tetrafluoro-3-methoxybutoxy)butane?

The InChIKey is FZPFFAOEMAQZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F8O3/c1-9(13(7,17)18)26-15(21,22)11(3,4)12(5,6)27-16(23,24)14(19,20)10(2)25-8/h9-10H,1-8H3.

What are the key properties of 1-(3,3-difluorobutan-2-yloxy)-1,1-difluoro-2,2,3-trimethyl-3-(1,1,2,2-tetrafluoro-3-methoxybutoxy)butane?

1-(3,3-difluorobutan-2-yloxy)-1,1-difluoro-2,2,3-trimethyl-3-(1,1,2,2-tetrafluoro-3-methoxybutoxy)butane has a molecular weight of 418.37 g/mol, XLogP of 5.72, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-difluorobutan-2-yloxy)-1,1-difluoro-2,2,3-trimethyl-3-(1,1,2,2-tetrafluoro-3-methoxybutoxy)butane is sourced from PubChem (CID 88866204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).