1-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-ol

C12H9F17O4 — CID 142549364

About 1-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-ol

1-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-ol (PubChem CID 142549364) has the molecular formula C12H9F17O4 and a molecular weight of 540.17 g/mol. Its IUPAC name is 1-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-ol
• PubChem CID: 142549364
• Molecular Formula: C12H9F17O4
• Molecular Weight: 540.17 g/mol
• Exact Mass: 540.02
• IUPAC Name: 1-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-ol
• SMILES: OC(COCC(F)(F)C(F)(F)C(F)(F)F)COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C12H9F17O4/c13-5(33-12(28,29)9(20,21)11(25,26)27)7(16,17)32-2-4(30)1-31-3-6(14,15)8(18,19)10(22,23)24/h4-5,30H,1-3H2
• InChIKey: XDHBENLTTKWIEI-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.17
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-ol?

The IUPAC name of 1-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-ol (CID 142549364) is 1-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-ol.

What is the SMILES notation for 1-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-ol?

The canonical SMILES for 1-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-ol is OC(COCC(F)(F)C(F)(F)C(F)(F)F)COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 1-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-ol?

The InChIKey is XDHBENLTTKWIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F17O4/c13-5(33-12(28,29)9(20,21)11(25,26)27)7(16,17)32-2-4(30)1-31-3-6(14,15)8(18,19)10(22,23)24/h4-5,30H,1-3H2.

What are the key properties of 1-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-ol?

1-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-ol has a molecular weight of 540.17 g/mol, XLogP of 4.91, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-ol is sourced from PubChem (CID 142549364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).