2,3,4,5,7,8-hexafluoro-7-(2,3,5,6-tetrafluorophenyl)-8-(2,4,6-trifluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene

C20H3F13 — CID 171365948

IUPAC2,3,4,5,7,8-hexafluoro-7-(2,3,5,6-tetrafluorophenyl)-8-(2,4,6-trifluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESFc1cc(F)c(C2(F)c3c(F)c(F)c(F)c(F)c3C2(F)c2c(F)c(F)cc(F)c2F)c(F)c1
InChIInChI=1S/C20H3F13/c21-4-1-5(22)9(6(23)2-4)19(32)10-11(16(29)18(31)17(30)15(10)28)20(19,33)12-13(26)7(24)3-8(25)14(12)27/h1-3H
InChIKeyHGDWGSVSJPODMB-UHFFFAOYSA-N
MW490.22 g/mol
LogP6.66
Rot. Bonds2

About 2,3,4,5,7,8-hexafluoro-7-(2,3,5,6-tetrafluorophenyl)-8-(2,4,6-trifluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene

2,3,4,5,7,8-hexafluoro-7-(2,3,5,6-tetrafluorophenyl)-8-(2,4,6-trifluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 171365948) has the molecular formula C20H3F13 and a molecular weight of 490.22 g/mol. Its IUPAC name is 2,3,4,5,7,8-hexafluoro-7-(2,3,5,6-tetrafluorophenyl)-8-(2,4,6-trifluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name2,3,4,5,7,8-hexafluoro-7-(2,3,5,6-tetrafluorophenyl)-8-(2,4,6-trifluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID171365948
Molecular FormulaC20H3F13
Molecular Weight490.22 g/mol
Exact Mass490.00
IUPAC Name2,3,4,5,7,8-hexafluoro-7-(2,3,5,6-tetrafluorophenyl)-8-(2,4,6-trifluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESFc1cc(F)c(C2(F)c3c(F)c(F)c(F)c(F)c3C2(F)c2c(F)c(F)cc(F)c2F)c(F)c1
InChIInChI=1S/C20H3F13/c21-4-1-5(22)9(6(23)2-4)19(32)10-11(16(29)18(31)17(30)15(10)28)20(19,33)12-13(26)7(24)3-8(25)14(12)27/h1-3H
InChIKeyHGDWGSVSJPODMB-UHFFFAOYSA-N
XLogP6.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.22
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,7,8-hexafluoro-7-(2,3,5,6-tetrafluorophenyl)-8-(2,4,6-trifluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 2,3,4,5,7,8-hexafluoro-7-(2,3,5,6-tetrafluorophenyl)-8-(2,4,6-trifluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene (CID 171365948) is 2,3,4,5,7,8-hexafluoro-7-(2,3,5,6-tetrafluorophenyl)-8-(2,4,6-trifluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 2,3,4,5,7,8-hexafluoro-7-(2,3,5,6-tetrafluorophenyl)-8-(2,4,6-trifluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 2,3,4,5,7,8-hexafluoro-7-(2,3,5,6-tetrafluorophenyl)-8-(2,4,6-trifluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene is Fc1cc(F)c(C2(F)c3c(F)c(F)c(F)c(F)c3C2(F)c2c(F)c(F)cc(F)c2F)c(F)c1.
What is the InChIKey of 2,3,4,5,7,8-hexafluoro-7-(2,3,5,6-tetrafluorophenyl)-8-(2,4,6-trifluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is HGDWGSVSJPODMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H3F13/c21-4-1-5(22)9(6(23)2-4)19(32)10-11(16(29)18(31)17(30)15(10)28)20(19,33)12-13(26)7(24)3-8(25)14(12)27/h1-3H.
What are the key properties of 2,3,4,5,7,8-hexafluoro-7-(2,3,5,6-tetrafluorophenyl)-8-(2,4,6-trifluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
2,3,4,5,7,8-hexafluoro-7-(2,3,5,6-tetrafluorophenyl)-8-(2,4,6-trifluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 490.22 g/mol, XLogP of 6.66, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,7,8-hexafluoro-7-(2,3,5,6-tetrafluorophenyl)-8-(2,4,6-trifluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 171365948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).