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

C16HF15O — CID 626457

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

2,3,4,5,8,8-hexafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,4,5,6-pentafluorophenyl)ethyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol (PubChem CID 626457) 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-[1,1,2,2-tetrafluoro-2-(2,3,4,5,6-pentafluorophenyl)ethyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol.

Molecular Properties

• Compound Name: 2,3,4,5,8,8-hexafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,4,5,6-pentafluorophenyl)ethyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
• PubChem CID: 626457
• Molecular Formula: C16HF15O
• Molecular Weight: 494.15 g/mol
• Exact Mass: 493.98
• IUPAC Name: 2,3,4,5,8,8-hexafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,4,5,6-pentafluorophenyl)ethyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
• SMILES: OC1(C(F)(F)C(F)(F)c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2C1(F)F
• InChI: InChI=1S/C16HF15O/c17-4-1-2(5(18)9(22)8(4)21)14(26,27)13(1,32)16(30,31)15(28,29)3-6(19)10(23)12(25)11(24)7(3)20/h32H
• InChIKey: ZVNKSTFGMKOISN-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.15
LogP ≤ 5	5.66
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-[1,1,2,2-tetrafluoro-2-(2,3,4,5,6-pentafluorophenyl)ethyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol?

The IUPAC name of 2,3,4,5,8,8-hexafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,4,5,6-pentafluorophenyl)ethyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol (CID 626457) is 2,3,4,5,8,8-hexafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,4,5,6-pentafluorophenyl)ethyl]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-[1,1,2,2-tetrafluoro-2-(2,3,4,5,6-pentafluorophenyl)ethyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol?

The canonical SMILES for 2,3,4,5,8,8-hexafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,4,5,6-pentafluorophenyl)ethyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol is OC1(C(F)(F)C(F)(F)c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2C1(F)F.

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

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

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

2,3,4,5,8,8-hexafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,4,5,6-pentafluorophenyl)ethyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol has a molecular weight of 494.15 g/mol, XLogP of 5.66, 3 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-[1,1,2,2-tetrafluoro-2-(2,3,4,5,6-pentafluorophenyl)ethyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol is sourced from PubChem (CID 626457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).