2-[3,4,5-trifluoro-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

C23H21BF3NO2 — CID 122389334

About 2-[3,4,5-trifluoro-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

2-[3,4,5-trifluoro-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (PubChem CID 122389334) has the molecular formula C23H21BF3NO2 and a molecular weight of 411.23 g/mol. Its IUPAC name is 2-[3,4,5-trifluoro-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

Molecular Properties

• Compound Name: 2-[3,4,5-trifluoro-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
• PubChem CID: 122389334
• Molecular Formula: C23H21BF3NO2
• Molecular Weight: 411.23 g/mol
• Exact Mass: 411.16
• IUPAC Name: 2-[3,4,5-trifluoro-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
• SMILES: CC1(C)OB(c2c(F)c(F)c(F)c(-c3ccccc3)c2-c2ccccn2)OC1(C)C
• InChI: InChI=1S/C23H21BF3NO2/c1-22(2)23(3,4)30-24(29-22)18-17(15-12-8-9-13-28-15)16(14-10-6-5-7-11-14)19(25)21(27)20(18)26/h5-13H,1-4H3
• InChIKey: JRPSPRYWRFJBQJ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.23
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-trifluoro-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

The IUPAC name of 2-[3,4,5-trifluoro-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (CID 122389334) is 2-[3,4,5-trifluoro-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

What is the SMILES notation for 2-[3,4,5-trifluoro-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

The canonical SMILES for 2-[3,4,5-trifluoro-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is CC1(C)OB(c2c(F)c(F)c(F)c(-c3ccccc3)c2-c2ccccn2)OC1(C)C.

What is the InChIKey of 2-[3,4,5-trifluoro-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

The InChIKey is JRPSPRYWRFJBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BF3NO2/c1-22(2)23(3,4)30-24(29-22)18-17(15-12-8-9-13-28-15)16(14-10-6-5-7-11-14)19(25)21(27)20(18)26/h5-13H,1-4H3.

What are the key properties of 2-[3,4,5-trifluoro-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

2-[3,4,5-trifluoro-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine has a molecular weight of 411.23 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4,5-trifluoro-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is sourced from PubChem (CID 122389334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).