(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borinic acid

C25H7BF12O2 — CID 141042506

About (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borinic acid

(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borinic acid (PubChem CID 141042506) has the molecular formula C25H7BF12O2 and a molecular weight of 578.12 g/mol. Its IUPAC name is (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borinic acid.

Molecular Properties

• Compound Name: (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borinic acid
• PubChem CID: 141042506
• Molecular Formula: C25H7BF12O2
• Molecular Weight: 578.12 g/mol
• Exact Mass: 578.03
• IUPAC Name: (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borinic acid
• SMILES: OB(Oc1ccccc1-c1cc(F)cc(F)c1F)c1c(F)c(F)c(F)c2c1C(F)(F)c1c(F)c(F)c(F)c(F)c1-2
• InChI: InChI=1S/C25H7BF12O2/c27-7-5-9(17(29)10(28)6-7)8-3-1-2-4-11(8)40-26(39)16-14-12(18(30)22(34)21(16)33)13-15(25(14,37)38)20(32)24(36)23(35)19(13)31/h1-6,39H
• InChIKey: FPJBVGCLLJZVNF-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.12
LogP ≤ 5	6.63
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 (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borinic acid?

The IUPAC name of (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borinic acid (CID 141042506) is (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borinic acid.

What is the SMILES notation for (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borinic acid?

The canonical SMILES for (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borinic acid is OB(Oc1ccccc1-c1cc(F)cc(F)c1F)c1c(F)c(F)c(F)c2c1C(F)(F)c1c(F)c(F)c(F)c(F)c1-2.

What is the InChIKey of (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borinic acid?

The InChIKey is FPJBVGCLLJZVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H7BF12O2/c27-7-5-9(17(29)10(28)6-7)8-3-1-2-4-11(8)40-26(39)16-14-12(18(30)22(34)21(16)33)13-15(25(14,37)38)20(32)24(36)23(35)19(13)31/h1-6,39H.

What are the key properties of (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borinic acid?

(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borinic acid has a molecular weight of 578.12 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borinic acid is sourced from PubChem (CID 141042506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).