3,3,4-trifluoro-1-(1,1,2,2,2-pentafluoroethyl)-2-[3,4,4-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)cyclobuten-1-yl]oxycyclobutene

C12H2F16O — CID 87325238

IUPAC3,3,4-trifluoro-1-(1,1,2,2,2-pentafluoroethyl)-2-[3,4,4-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)cyclobuten-1-yl]oxycyclobutene
SMILESFC1C(C(F)(F)C(F)(F)F)=C(OC2=C(C(F)(F)C(F)(F)F)C(F)C2(F)F)C1(F)F
InChIInChI=1S/C12H2F16O/c13-3-1(9(19,20)11(23,24)25)5(7(3,15)16)29-6-2(4(14)8(6,17)18)10(21,22)12(26,27)28/h3-4H
InChIKeyAYXSWOBEBGILOL-UHFFFAOYSA-N
MW466.12 g/mol
LogP5.88
Rot. Bonds4

About 3,3,4-trifluoro-1-(1,1,2,2,2-pentafluoroethyl)-2-[3,4,4-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)cyclobuten-1-yl]oxycyclobutene

3,3,4-trifluoro-1-(1,1,2,2,2-pentafluoroethyl)-2-[3,4,4-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)cyclobuten-1-yl]oxycyclobutene (PubChem CID 87325238) has the molecular formula C12H2F16O and a molecular weight of 466.12 g/mol. Its IUPAC name is 3,3,4-trifluoro-1-(1,1,2,2,2-pentafluoroethyl)-2-[3,4,4-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)cyclobuten-1-yl]oxycyclobutene.

Molecular Properties

Compound Name3,3,4-trifluoro-1-(1,1,2,2,2-pentafluoroethyl)-2-[3,4,4-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)cyclobuten-1-yl]oxycyclobutene
PubChem CID87325238
Molecular FormulaC12H2F16O
Molecular Weight466.12 g/mol
Exact Mass465.99
IUPAC Name3,3,4-trifluoro-1-(1,1,2,2,2-pentafluoroethyl)-2-[3,4,4-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)cyclobuten-1-yl]oxycyclobutene
SMILESFC1C(C(F)(F)C(F)(F)F)=C(OC2=C(C(F)(F)C(F)(F)F)C(F)C2(F)F)C1(F)F
InChIInChI=1S/C12H2F16O/c13-3-1(9(19,20)11(23,24)25)5(7(3,15)16)29-6-2(4(14)8(6,17)18)10(21,22)12(26,27)28/h3-4H
InChIKeyAYXSWOBEBGILOL-UHFFFAOYSA-N
XLogP5.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.12
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-trifluoro-1-(1,1,2,2,2-pentafluoroethyl)-2-[3,4,4-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)cyclobuten-1-yl]oxycyclobutene?
The IUPAC name of 3,3,4-trifluoro-1-(1,1,2,2,2-pentafluoroethyl)-2-[3,4,4-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)cyclobuten-1-yl]oxycyclobutene (CID 87325238) is 3,3,4-trifluoro-1-(1,1,2,2,2-pentafluoroethyl)-2-[3,4,4-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)cyclobuten-1-yl]oxycyclobutene.
What is the SMILES notation for 3,3,4-trifluoro-1-(1,1,2,2,2-pentafluoroethyl)-2-[3,4,4-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)cyclobuten-1-yl]oxycyclobutene?
The canonical SMILES for 3,3,4-trifluoro-1-(1,1,2,2,2-pentafluoroethyl)-2-[3,4,4-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)cyclobuten-1-yl]oxycyclobutene is FC1C(C(F)(F)C(F)(F)F)=C(OC2=C(C(F)(F)C(F)(F)F)C(F)C2(F)F)C1(F)F.
What is the InChIKey of 3,3,4-trifluoro-1-(1,1,2,2,2-pentafluoroethyl)-2-[3,4,4-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)cyclobuten-1-yl]oxycyclobutene?
The InChIKey is AYXSWOBEBGILOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F16O/c13-3-1(9(19,20)11(23,24)25)5(7(3,15)16)29-6-2(4(14)8(6,17)18)10(21,22)12(26,27)28/h3-4H.
What are the key properties of 3,3,4-trifluoro-1-(1,1,2,2,2-pentafluoroethyl)-2-[3,4,4-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)cyclobuten-1-yl]oxycyclobutene?
3,3,4-trifluoro-1-(1,1,2,2,2-pentafluoroethyl)-2-[3,4,4-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)cyclobuten-1-yl]oxycyclobutene has a molecular weight of 466.12 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trifluoro-1-(1,1,2,2,2-pentafluoroethyl)-2-[3,4,4-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)cyclobuten-1-yl]oxycyclobutene is sourced from PubChem (CID 87325238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).