3-[2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propoxy]-3-methyl-1-[(2-methylpropan-2-yl)oxy]butane

C22H26F20O6 — CID 118335292

About 3-[2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propoxy]-3-methyl-1-[(2-methylpropan-2-yl)oxy]butane

3-[2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propoxy]-3-methyl-1-[(2-methylpropan-2-yl)oxy]butane (PubChem CID 118335292) has the molecular formula C22H26F20O6 and a molecular weight of 766.40 g/mol. Its IUPAC name is 3-[2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propoxy]-3-methyl-1-[(2-methylpropan-2-yl)oxy]butane.

Molecular Properties

• Compound Name: 3-[2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propoxy]-3-methyl-1-[(2-methylpropan-2-yl)oxy]butane
• PubChem CID: 118335292
• Molecular Formula: C22H26F20O6
• Molecular Weight: 766.40 g/mol
• Exact Mass: 766.14
• IUPAC Name: 3-[2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propoxy]-3-methyl-1-[(2-methylpropan-2-yl)oxy]butane
• SMILES: CC(C)(C)OCCC(C)(C)OCC(COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C22H26F20O6/c1-13(2,3)43-7-6-14(4,5)44-8-10(46-16(27,28)12(24)48-22(41,42)18(31,32)20(36,37)38)9-45-15(25,26)11(23)47-21(39,40)17(29,30)19(33,34)35/h10-12H,6-9H2,1-5H3
• InChIKey: KBJFIAGRELFNHQ-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.40
LogP ≤ 5	8.78
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 3-[2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propoxy]-3-methyl-1-[(2-methylpropan-2-yl)oxy]butane?

The IUPAC name of 3-[2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propoxy]-3-methyl-1-[(2-methylpropan-2-yl)oxy]butane (CID 118335292) is 3-[2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propoxy]-3-methyl-1-[(2-methylpropan-2-yl)oxy]butane.

What is the SMILES notation for 3-[2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propoxy]-3-methyl-1-[(2-methylpropan-2-yl)oxy]butane?

The canonical SMILES for 3-[2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propoxy]-3-methyl-1-[(2-methylpropan-2-yl)oxy]butane is CC(C)(C)OCCC(C)(C)OCC(COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 3-[2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propoxy]-3-methyl-1-[(2-methylpropan-2-yl)oxy]butane?

The InChIKey is KBJFIAGRELFNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F20O6/c1-13(2,3)43-7-6-14(4,5)44-8-10(46-16(27,28)12(24)48-22(41,42)18(31,32)20(36,37)38)9-45-15(25,26)11(23)47-21(39,40)17(29,30)19(33,34)35/h10-12H,6-9H2,1-5H3.

What are the key properties of 3-[2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propoxy]-3-methyl-1-[(2-methylpropan-2-yl)oxy]butane?

3-[2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propoxy]-3-methyl-1-[(2-methylpropan-2-yl)oxy]butane has a molecular weight of 766.40 g/mol, XLogP of 8.78, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propoxy]-3-methyl-1-[(2-methylpropan-2-yl)oxy]butane is sourced from PubChem (CID 118335292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).