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

C22H26BFO3 — CID 171110142

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

2-[1-fluoro-2-[3-(2-phenylethoxy)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110142) has the molecular formula C22H26BFO3 and a molecular weight of 368.26 g/mol. Its IUPAC name is 2-[1-fluoro-2-[3-(2-phenylethoxy)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[1-fluoro-2-[3-(2-phenylethoxy)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 171110142
• Molecular Formula: C22H26BFO3
• Molecular Weight: 368.26 g/mol
• Exact Mass: 368.20
• IUPAC Name: 2-[1-fluoro-2-[3-(2-phenylethoxy)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(C(F)=Cc2cccc(OCCc3ccccc3)c2)OC1(C)C
• InChI: InChI=1S/C22H26BFO3/c1-21(2)22(3,4)27-23(26-21)20(24)16-18-11-8-12-19(15-18)25-14-13-17-9-6-5-7-10-17/h5-12,15-16H,13-14H2,1-4H3
• InChIKey: HCBPDVFTNXKMMN-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.26
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[1-fluoro-2-[3-(2-phenylethoxy)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110142) is 2-[1-fluoro-2-[3-(2-phenylethoxy)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

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

The canonical SMILES for 2-[1-fluoro-2-[3-(2-phenylethoxy)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=Cc2cccc(OCCc3ccccc3)c2)OC1(C)C.

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

The InChIKey is HCBPDVFTNXKMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BFO3/c1-21(2)22(3,4)27-23(26-21)20(24)16-18-11-8-12-19(15-18)25-14-13-17-9-6-5-7-10-17/h5-12,15-16H,13-14H2,1-4H3.

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

2-[1-fluoro-2-[3-(2-phenylethoxy)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 368.26 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-fluoro-2-[3-(2-phenylethoxy)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).