2-[2-(4-bromophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H27BBrFO3 — CID 171112845

About 2-[2-(4-bromophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(4-bromophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171112845) has the molecular formula C19H27BBrFO3 and a molecular weight of 413.14 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[2-(4-bromophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 171112845
• Molecular Formula: C19H27BBrFO3
• Molecular Weight: 413.14 g/mol
• Exact Mass: 412.12
• IUPAC Name: 2-[2-(4-bromophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC(C)OCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(Br)cc1
• InChI: InChI=1S/C19H27BBrFO3/c1-13(2)23-12-11-16(14-7-9-15(21)10-8-14)17(22)20-24-18(3,4)19(5,6)25-20/h7-10,13H,11-12H2,1-6H3
• InChIKey: XMOZITKLUWNNND-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.14
LogP ≤ 5	5.58
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-[2-(4-bromophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[2-(4-bromophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171112845) is 2-[2-(4-bromophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[2-(4-bromophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[2-(4-bromophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)OCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(Br)cc1.

What is the InChIKey of 2-[2-(4-bromophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is XMOZITKLUWNNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BBrFO3/c1-13(2)23-12-11-16(14-7-9-15(21)10-8-14)17(22)20-24-18(3,4)19(5,6)25-20/h7-10,13H,11-12H2,1-6H3.

What are the key properties of 2-[2-(4-bromophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[2-(4-bromophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 413.14 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-bromophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171112845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).