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

C21H23BF2O2 — CID 171110953

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

2-[1-fluoro-2-[4-fluoro-3-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110953) has the molecular formula C21H23BF2O2 and a molecular weight of 356.22 g/mol. Its IUPAC name is 2-[1-fluoro-2-[4-fluoro-3-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[1-fluoro-2-[4-fluoro-3-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 171110953
• Molecular Formula: C21H23BF2O2
• Molecular Weight: 356.22 g/mol
• Exact Mass: 356.18
• IUPAC Name: 2-[1-fluoro-2-[4-fluoro-3-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: Cc1ccc(-c2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)ccc2F)cc1
• InChI: InChI=1S/C21H23BF2O2/c1-14-6-9-16(10-7-14)17-12-15(8-11-18(17)23)13-19(24)22-25-20(2,3)21(4,5)26-22/h6-13H,1-5H3
• InChIKey: JZTZKTDLBRVQJF-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.22
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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

The IUPAC name of 2-[1-fluoro-2-[4-fluoro-3-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110953) is 2-[1-fluoro-2-[4-fluoro-3-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

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

The canonical SMILES for 2-[1-fluoro-2-[4-fluoro-3-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1ccc(-c2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)ccc2F)cc1.

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

The InChIKey is JZTZKTDLBRVQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BF2O2/c1-14-6-9-16(10-7-14)17-12-15(8-11-18(17)23)13-19(24)22-25-20(2,3)21(4,5)26-22/h6-13H,1-5H3.

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

2-[1-fluoro-2-[4-fluoro-3-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 356.22 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-fluoro-2-[4-fluoro-3-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).