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

C20H20BF3O2 — CID 171110954

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

2-[1-fluoro-2-[4-fluoro-3-(4-fluorophenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110954) has the molecular formula C20H20BF3O2 and a molecular weight of 360.18 g/mol. Its IUPAC name is 2-[1-fluoro-2-[4-fluoro-3-(4-fluorophenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[1-fluoro-2-[4-fluoro-3-(4-fluorophenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 171110954
• Molecular Formula: C20H20BF3O2
• Molecular Weight: 360.18 g/mol
• Exact Mass: 360.15
• IUPAC Name: 2-[1-fluoro-2-[4-fluoro-3-(4-fluorophenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(C(F)=Cc2ccc(F)c(-c3ccc(F)cc3)c2)OC1(C)C
• InChI: InChI=1S/C20H20BF3O2/c1-19(2)20(3,4)26-21(25-19)18(24)12-13-5-10-17(23)16(11-13)14-6-8-15(22)9-7-14/h5-12H,1-4H3
• InChIKey: SSFVVGAXVXQBRY-UHFFFAOYSA-N
• XLogP: 5.57
• 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	360.18
LogP ≤ 5	5.57
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-fluorophenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[1-fluoro-2-[4-fluoro-3-(4-fluorophenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110954) is 2-[1-fluoro-2-[4-fluoro-3-(4-fluorophenyl)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-fluorophenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[1-fluoro-2-[4-fluoro-3-(4-fluorophenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=Cc2ccc(F)c(-c3ccc(F)cc3)c2)OC1(C)C.

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

The InChIKey is SSFVVGAXVXQBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BF3O2/c1-19(2)20(3,4)26-21(25-19)18(24)12-13-5-10-17(23)16(11-13)14-6-8-15(22)9-7-14/h5-12H,1-4H3.

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

2-[1-fluoro-2-[4-fluoro-3-(4-fluorophenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 360.18 g/mol, XLogP of 5.57, 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-fluorophenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).