2-[2-(2-chlorophenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H27BClFO3 — CID 171112922

About 2-[2-(2-chlorophenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(2-chlorophenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171112922) has the molecular formula C19H27BClFO3 and a molecular weight of 368.69 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[2-(2-chlorophenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 171112922
• Molecular Formula: C19H27BClFO3
• Molecular Weight: 368.69 g/mol
• Exact Mass: 368.17
• IUPAC Name: 2-[2-(2-chlorophenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CCCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccccc1Cl
• InChI: InChI=1S/C19H27BClFO3/c1-6-12-23-13-11-15(14-9-7-8-10-16(14)21)17(22)20-24-18(2,3)19(4,5)25-20/h7-10H,6,11-13H2,1-5H3
• InChIKey: FKQGPZMCWUTZRM-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.69
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[2-(2-chlorophenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171112922) is 2-[2-(2-chlorophenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

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

The canonical SMILES for 2-[2-(2-chlorophenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccccc1Cl.

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

The InChIKey is FKQGPZMCWUTZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BClFO3/c1-6-12-23-13-11-15(14-9-7-8-10-16(14)21)17(22)20-24-18(2,3)19(4,5)25-20/h7-10H,6,11-13H2,1-5H3.

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

2-[2-(2-chlorophenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 368.69 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chlorophenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171112922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).