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

C17H19BF4O2 — CID 171109918

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

2-[1-fluoro-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171109918) has the molecular formula C17H19BF4O2 and a molecular weight of 342.14 g/mol. Its IUPAC name is 2-[1-fluoro-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[1-fluoro-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 171109918
• Molecular Formula: C17H19BF4O2
• Molecular Weight: 342.14 g/mol
• Exact Mass: 342.14
• IUPAC Name: 2-[1-fluoro-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: C=C(c1ccc(C=C(F)B2OC(C)(C)C(C)(C)O2)cc1)C(F)(F)F
• InChI: InChI=1S/C17H19BF4O2/c1-11(17(20,21)22)13-8-6-12(7-9-13)10-14(19)18-23-15(2,3)16(4,5)24-18/h6-10H,1H2,2-5H3
• InChIKey: VQACDDZUZIMAJN-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	342.14
LogP ≤ 5	5.20
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-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[1-fluoro-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171109918) is 2-[1-fluoro-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

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

The canonical SMILES for 2-[1-fluoro-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=C(c1ccc(C=C(F)B2OC(C)(C)C(C)(C)O2)cc1)C(F)(F)F.

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

The InChIKey is VQACDDZUZIMAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BF4O2/c1-11(17(20,21)22)13-8-6-12(7-9-13)10-14(19)18-23-15(2,3)16(4,5)24-18/h6-10H,1H2,2-5H3.

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

2-[1-fluoro-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 342.14 g/mol, XLogP of 5.20, 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-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171109918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).