1,1,1,2,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(1,1,1-trifluoro-3-prop-2-enoxypropan-2-yl)oxypropane

C12H8F16O3 — CID 59628136

About 1,1,1,2,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(1,1,1-trifluoro-3-prop-2-enoxypropan-2-yl)oxypropane

1,1,1,2,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(1,1,1-trifluoro-3-prop-2-enoxypropan-2-yl)oxypropane (PubChem CID 59628136) has the molecular formula C12H8F16O3 and a molecular weight of 504.16 g/mol. Its IUPAC name is 1,1,1,2,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(1,1,1-trifluoro-3-prop-2-enoxypropan-2-yl)oxypropane.

Molecular Properties

• Compound Name: 1,1,1,2,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(1,1,1-trifluoro-3-prop-2-enoxypropan-2-yl)oxypropane
• PubChem CID: 59628136
• Molecular Formula: C12H8F16O3
• Molecular Weight: 504.16 g/mol
• Exact Mass: 504.02
• IUPAC Name: 1,1,1,2,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(1,1,1-trifluoro-3-prop-2-enoxypropan-2-yl)oxypropane
• SMILES: C=CCOCC(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H8F16O3/c1-2-3-29-4-5(6(13,14)15)30-12(27,28)8(18,10(22,23)24)31-11(25,26)7(16,17)9(19,20)21/h2,5H,1,3-4H2
• InChIKey: LUGODBTZUOVJKL-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.16
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(1,1,1-trifluoro-3-prop-2-enoxypropan-2-yl)oxypropane?

The IUPAC name of 1,1,1,2,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(1,1,1-trifluoro-3-prop-2-enoxypropan-2-yl)oxypropane (CID 59628136) is 1,1,1,2,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(1,1,1-trifluoro-3-prop-2-enoxypropan-2-yl)oxypropane.

What is the SMILES notation for 1,1,1,2,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(1,1,1-trifluoro-3-prop-2-enoxypropan-2-yl)oxypropane?

The canonical SMILES for 1,1,1,2,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(1,1,1-trifluoro-3-prop-2-enoxypropan-2-yl)oxypropane is C=CCOCC(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1,1,1,2,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(1,1,1-trifluoro-3-prop-2-enoxypropan-2-yl)oxypropane?

The InChIKey is LUGODBTZUOVJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F16O3/c1-2-3-29-4-5(6(13,14)15)30-12(27,28)8(18,10(22,23)24)31-11(25,26)7(16,17)9(19,20)21/h2,5H,1,3-4H2.

What are the key properties of 1,1,1,2,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(1,1,1-trifluoro-3-prop-2-enoxypropan-2-yl)oxypropane?

1,1,1,2,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(1,1,1-trifluoro-3-prop-2-enoxypropan-2-yl)oxypropane has a molecular weight of 504.16 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,2,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(1,1,1-trifluoro-3-prop-2-enoxypropan-2-yl)oxypropane is sourced from PubChem (CID 59628136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).