2-[1-fluoro-2-[2-fluoro-5-(2-phenylethynyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H21BF2O2 — CID 171110990

About 2-[1-fluoro-2-[2-fluoro-5-(2-phenylethynyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1-fluoro-2-[2-fluoro-5-(2-phenylethynyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110990) has the molecular formula C22H21BF2O2 and a molecular weight of 366.22 g/mol. Its IUPAC name is 2-[1-fluoro-2-[2-fluoro-5-(2-phenylethynyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[1-fluoro-2-[2-fluoro-5-(2-phenylethynyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 171110990
• Molecular Formula: C22H21BF2O2
• Molecular Weight: 366.22 g/mol
• Exact Mass: 366.16
• IUPAC Name: 2-[1-fluoro-2-[2-fluoro-5-(2-phenylethynyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(C(F)=Cc2cc(C#Cc3ccccc3)ccc2F)OC1(C)C
• InChI: InChI=1S/C22H21BF2O2/c1-21(2)22(3,4)27-23(26-21)20(25)15-18-14-17(12-13-19(18)24)11-10-16-8-6-5-7-9-16/h5-9,12-15H,1-4H3
• InChIKey: SYPFURAZBZGJQM-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.22
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-2-[2-fluoro-5-(2-phenylethynyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[1-fluoro-2-[2-fluoro-5-(2-phenylethynyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110990) is 2-[1-fluoro-2-[2-fluoro-5-(2-phenylethynyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[1-fluoro-2-[2-fluoro-5-(2-phenylethynyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[1-fluoro-2-[2-fluoro-5-(2-phenylethynyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=Cc2cc(C#Cc3ccccc3)ccc2F)OC1(C)C.

What is the InChIKey of 2-[1-fluoro-2-[2-fluoro-5-(2-phenylethynyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is SYPFURAZBZGJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BF2O2/c1-21(2)22(3,4)27-23(26-21)20(25)15-18-14-17(12-13-19(18)24)11-10-16-8-6-5-7-9-16/h5-9,12-15H,1-4H3.

What are the key properties of 2-[1-fluoro-2-[2-fluoro-5-(2-phenylethynyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[1-fluoro-2-[2-fluoro-5-(2-phenylethynyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 366.22 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-fluoro-2-[2-fluoro-5-(2-phenylethynyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).