1,1,2,2-tetrafluoro-1-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxy-3-methylbutane

C10H7F15O2 — CID 171431116

About 1,1,2,2-tetrafluoro-1-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxy-3-methylbutane

1,1,2,2-tetrafluoro-1-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxy-3-methylbutane (PubChem CID 171431116) has the molecular formula C10H7F15O2 and a molecular weight of 444.13 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-1-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxy-3-methylbutane.

Molecular Properties

• Compound Name: 1,1,2,2-tetrafluoro-1-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxy-3-methylbutane
• PubChem CID: 171431116
• Molecular Formula: C10H7F15O2
• Molecular Weight: 444.13 g/mol
• Exact Mass: 444.02
• IUPAC Name: 1,1,2,2-tetrafluoro-1-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxy-3-methylbutane
• SMILES: CC(C)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)F
• InChI: InChI=1S/C10H7F15O2/c1-3(2)4(11,12)8(20,21)26-5(13,6(14,15)16)9(22,23)27-10(24,25)7(17,18)19/h3H,1-2H3
• InChIKey: XPPWKNACFJXSLZ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.13
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-1-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxy-3-methylbutane?

The IUPAC name of 1,1,2,2-tetrafluoro-1-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxy-3-methylbutane (CID 171431116) is 1,1,2,2-tetrafluoro-1-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxy-3-methylbutane.

What is the SMILES notation for 1,1,2,2-tetrafluoro-1-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxy-3-methylbutane?

The canonical SMILES for 1,1,2,2-tetrafluoro-1-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxy-3-methylbutane is CC(C)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)F.

What is the InChIKey of 1,1,2,2-tetrafluoro-1-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxy-3-methylbutane?

The InChIKey is XPPWKNACFJXSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F15O2/c1-3(2)4(11,12)8(20,21)26-5(13,6(14,15)16)9(22,23)27-10(24,25)7(17,18)19/h3H,1-2H3.

What are the key properties of 1,1,2,2-tetrafluoro-1-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxy-3-methylbutane?

1,1,2,2-tetrafluoro-1-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxy-3-methylbutane has a molecular weight of 444.13 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2-tetrafluoro-1-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxy-3-methylbutane is sourced from PubChem (CID 171431116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).