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

C18H19BF2O3 — CID 171110958

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

2-[1-fluoro-2-[4-fluoro-3-(furan-3-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110958) has the molecular formula C18H19BF2O3 and a molecular weight of 332.16 g/mol. Its IUPAC name is 2-[1-fluoro-2-[4-fluoro-3-(furan-3-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[1-fluoro-2-[4-fluoro-3-(furan-3-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 171110958
• Molecular Formula: C18H19BF2O3
• Molecular Weight: 332.16 g/mol
• Exact Mass: 332.14
• IUPAC Name: 2-[1-fluoro-2-[4-fluoro-3-(furan-3-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(C(F)=Cc2ccc(F)c(-c3ccoc3)c2)OC1(C)C
• InChI: InChI=1S/C18H19BF2O3/c1-17(2)18(3,4)24-19(23-17)16(21)10-12-5-6-15(20)14(9-12)13-7-8-22-11-13/h5-11H,1-4H3
• InChIKey: HREFOGBRNSXXMY-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 31.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	332.16
LogP ≤ 5	5.03
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-[4-fluoro-3-(furan-3-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[1-fluoro-2-[4-fluoro-3-(furan-3-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110958) is 2-[1-fluoro-2-[4-fluoro-3-(furan-3-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

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

The canonical SMILES for 2-[1-fluoro-2-[4-fluoro-3-(furan-3-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=Cc2ccc(F)c(-c3ccoc3)c2)OC1(C)C.

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

The InChIKey is HREFOGBRNSXXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BF2O3/c1-17(2)18(3,4)24-19(23-17)16(21)10-12-5-6-15(20)14(9-12)13-7-8-22-11-13/h5-11H,1-4H3.

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

2-[1-fluoro-2-[4-fluoro-3-(furan-3-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 332.16 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-fluoro-2-[4-fluoro-3-(furan-3-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).