2,3,4,5,8,8-hexafluoro-7-[2,3,4,5-tetrafluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol

C16HF15O — CID 15312175

About 2,3,4,5,8,8-hexafluoro-7-[2,3,4,5-tetrafluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol

2,3,4,5,8,8-hexafluoro-7-[2,3,4,5-tetrafluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol (PubChem CID 15312175) has the molecular formula C16HF15O and a molecular weight of 494.15 g/mol. Its IUPAC name is 2,3,4,5,8,8-hexafluoro-7-[2,3,4,5-tetrafluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol.

Molecular Properties

• Compound Name: 2,3,4,5,8,8-hexafluoro-7-[2,3,4,5-tetrafluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
• PubChem CID: 15312175
• Molecular Formula: C16HF15O
• Molecular Weight: 494.15 g/mol
• Exact Mass: 493.98
• IUPAC Name: 2,3,4,5,8,8-hexafluoro-7-[2,3,4,5-tetrafluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
• SMILES: OC1(c2c(F)c(F)c(F)c(F)c2C(F)(F)C(F)(F)F)c2c(F)c(F)c(F)c(F)c2C1(F)F
• InChI: InChI=1S/C16HF15O/c17-5-1-3(7(19)11(23)9(5)21)14(25,26)13(1,32)2-4(15(27,28)16(29,30)31)8(20)12(24)10(22)6(2)18/h32H
• InChIKey: UTSHWABWLDCJFM-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.15
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,8,8-hexafluoro-7-[2,3,4,5-tetrafluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol?

The IUPAC name of 2,3,4,5,8,8-hexafluoro-7-[2,3,4,5-tetrafluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol (CID 15312175) is 2,3,4,5,8,8-hexafluoro-7-[2,3,4,5-tetrafluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol.

What is the SMILES notation for 2,3,4,5,8,8-hexafluoro-7-[2,3,4,5-tetrafluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol?

The canonical SMILES for 2,3,4,5,8,8-hexafluoro-7-[2,3,4,5-tetrafluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol is OC1(c2c(F)c(F)c(F)c(F)c2C(F)(F)C(F)(F)F)c2c(F)c(F)c(F)c(F)c2C1(F)F.

What is the InChIKey of 2,3,4,5,8,8-hexafluoro-7-[2,3,4,5-tetrafluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol?

The InChIKey is UTSHWABWLDCJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16HF15O/c17-5-1-3(7(19)11(23)9(5)21)14(25,26)13(1,32)2-4(15(27,28)16(29,30)31)8(20)12(24)10(22)6(2)18/h32H.

What are the key properties of 2,3,4,5,8,8-hexafluoro-7-[2,3,4,5-tetrafluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol?

2,3,4,5,8,8-hexafluoro-7-[2,3,4,5-tetrafluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol has a molecular weight of 494.15 g/mol, XLogP of 5.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,8,8-hexafluoro-7-[2,3,4,5-tetrafluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol is sourced from PubChem (CID 15312175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).