(2,3,4,5,6-pentafluorophenyl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borinic acid

C18HBF14O2 — CID 141042479

About (2,3,4,5,6-pentafluorophenyl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borinic acid

(2,3,4,5,6-pentafluorophenyl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borinic acid (PubChem CID 141042479) has the molecular formula C18HBF14O2 and a molecular weight of 525.99 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borinic acid.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borinic acid
• PubChem CID: 141042479
• Molecular Formula: C18HBF14O2
• Molecular Weight: 525.99 g/mol
• Exact Mass: 525.98
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borinic acid
• SMILES: OB(Oc1c(F)c(F)c(F)c(F)c1-c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C18HBF14O2/c20-4-1(5(21)10(26)14(30)9(4)25)2-6(22)11(27)16(32)17(33)18(2)35-19(34)3-7(23)12(28)15(31)13(29)8(3)24/h34H
• InChIKey: AWQZBNOZEGGOKZ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.99
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borinic acid?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borinic acid (CID 141042479) is (2,3,4,5,6-pentafluorophenyl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borinic acid.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borinic acid?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borinic acid is OB(Oc1c(F)c(F)c(F)c(F)c1-c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borinic acid?

The InChIKey is AWQZBNOZEGGOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18HBF14O2/c20-4-1(5(21)10(26)14(30)9(4)25)2-6(22)11(27)16(32)17(33)18(2)35-19(34)3-7(23)12(28)15(31)13(29)8(3)24/h34H.

What are the key properties of (2,3,4,5,6-pentafluorophenyl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borinic acid?

(2,3,4,5,6-pentafluorophenyl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borinic acid has a molecular weight of 525.99 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borinic acid is sourced from PubChem (CID 141042479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).