1,1,1,3,3,3-hexafluoro-2,2-bis(2,2,3,3,3-pentafluoropropoxy)propane

C9H4F16O2 — CID 10026653

IUPAC1,1,1,3,3,3-hexafluoro-2,2-bis(2,2,3,3,3-pentafluoropropoxy)propane
SMILESFC(F)(F)C(F)(F)COC(OCC(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4F16O2/c10-3(11,6(14,15)16)1-26-5(8(20,21)22,9(23,24)25)27-2-4(12,13)7(17,18)19/h1-2H2
InChIKeyPYAQHPVLTMGQHU-UHFFFAOYSA-N
MW448.10 g/mol
LogP5.24
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoro-2,2-bis(2,2,3,3,3-pentafluoropropoxy)propane

1,1,1,3,3,3-hexafluoro-2,2-bis(2,2,3,3,3-pentafluoropropoxy)propane (PubChem CID 10026653) has the molecular formula C9H4F16O2 and a molecular weight of 448.10 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2,2-bis(2,2,3,3,3-pentafluoropropoxy)propane.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2,2-bis(2,2,3,3,3-pentafluoropropoxy)propane
PubChem CID10026653
Molecular FormulaC9H4F16O2
Molecular Weight448.10 g/mol
Exact Mass448.00
IUPAC Name1,1,1,3,3,3-hexafluoro-2,2-bis(2,2,3,3,3-pentafluoropropoxy)propane
SMILESFC(F)(F)C(F)(F)COC(OCC(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4F16O2/c10-3(11,6(14,15)16)1-26-5(8(20,21)22,9(23,24)25)27-2-4(12,13)7(17,18)19/h1-2H2
InChIKeyPYAQHPVLTMGQHU-UHFFFAOYSA-N
XLogP5.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.10
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2,2-bis(2,2,3,3,3-pentafluoropropoxy)propane?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2,2-bis(2,2,3,3,3-pentafluoropropoxy)propane (CID 10026653) is 1,1,1,3,3,3-hexafluoro-2,2-bis(2,2,3,3,3-pentafluoropropoxy)propane.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2,2-bis(2,2,3,3,3-pentafluoropropoxy)propane?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2,2-bis(2,2,3,3,3-pentafluoropropoxy)propane is FC(F)(F)C(F)(F)COC(OCC(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2,2-bis(2,2,3,3,3-pentafluoropropoxy)propane?
The InChIKey is PYAQHPVLTMGQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F16O2/c10-3(11,6(14,15)16)1-26-5(8(20,21)22,9(23,24)25)27-2-4(12,13)7(17,18)19/h1-2H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2,2-bis(2,2,3,3,3-pentafluoropropoxy)propane?
1,1,1,3,3,3-hexafluoro-2,2-bis(2,2,3,3,3-pentafluoropropoxy)propane has a molecular weight of 448.10 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2,2-bis(2,2,3,3,3-pentafluoropropoxy)propane is sourced from PubChem (CID 10026653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).