3,3,4,4-tetrafluoro-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propoxyoxolane

C13H8F18O2 — CID 87653387

IUPAC3,3,4,4-tetrafluoro-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propoxyoxolane
SMILESCCCOC1(C(F)(C(F)(F)F)C(F)(F)F)OC(C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)C1(F)F
InChIInChI=1S/C13H8F18O2/c1-2-3-32-9(7(17,12(26,27)28)13(29,30)31)8(18,19)6(15,16)4(33-9)5(14,10(20,21)22)11(23,24)25/h4H,2-3H2,1H3
InChIKeyMECNNJDGCQURPB-UHFFFAOYSA-N
MW538.17 g/mol
LogP6.44
Rot. Bonds5

About 3,3,4,4-tetrafluoro-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propoxyoxolane

3,3,4,4-tetrafluoro-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propoxyoxolane (PubChem CID 87653387) has the molecular formula C13H8F18O2 and a molecular weight of 538.17 g/mol. Its IUPAC name is 3,3,4,4-tetrafluoro-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propoxyoxolane.

Molecular Properties

Compound Name3,3,4,4-tetrafluoro-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propoxyoxolane
PubChem CID87653387
Molecular FormulaC13H8F18O2
Molecular Weight538.17 g/mol
Exact Mass538.02
IUPAC Name3,3,4,4-tetrafluoro-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propoxyoxolane
SMILESCCCOC1(C(F)(C(F)(F)F)C(F)(F)F)OC(C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)C1(F)F
InChIInChI=1S/C13H8F18O2/c1-2-3-32-9(7(17,12(26,27)28)13(29,30)31)8(18,19)6(15,16)4(33-9)5(14,10(20,21)22)11(23,24)25/h4H,2-3H2,1H3
InChIKeyMECNNJDGCQURPB-UHFFFAOYSA-N
XLogP6.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.17
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrafluoro-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propoxyoxolane?
The IUPAC name of 3,3,4,4-tetrafluoro-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propoxyoxolane (CID 87653387) is 3,3,4,4-tetrafluoro-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propoxyoxolane.
What is the SMILES notation for 3,3,4,4-tetrafluoro-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propoxyoxolane?
The canonical SMILES for 3,3,4,4-tetrafluoro-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propoxyoxolane is CCCOC1(C(F)(C(F)(F)F)C(F)(F)F)OC(C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)C1(F)F.
What is the InChIKey of 3,3,4,4-tetrafluoro-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propoxyoxolane?
The InChIKey is MECNNJDGCQURPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F18O2/c1-2-3-32-9(7(17,12(26,27)28)13(29,30)31)8(18,19)6(15,16)4(33-9)5(14,10(20,21)22)11(23,24)25/h4H,2-3H2,1H3.
What are the key properties of 3,3,4,4-tetrafluoro-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propoxyoxolane?
3,3,4,4-tetrafluoro-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propoxyoxolane has a molecular weight of 538.17 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluoro-2,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-propoxyoxolane is sourced from PubChem (CID 87653387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).