2-[2-(3-chloro-5-propan-2-yloxyphenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H23BClFO3 — CID 171109930

About 2-[2-(3-chloro-5-propan-2-yloxyphenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(3-chloro-5-propan-2-yloxyphenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171109930) has the molecular formula C17H23BClFO3 and a molecular weight of 340.63 g/mol. Its IUPAC name is 2-[2-(3-chloro-5-propan-2-yloxyphenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[2-(3-chloro-5-propan-2-yloxyphenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 171109930
• Molecular Formula: C17H23BClFO3
• Molecular Weight: 340.63 g/mol
• Exact Mass: 340.14
• IUPAC Name: 2-[2-(3-chloro-5-propan-2-yloxyphenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC(C)Oc1cc(Cl)cc(C=C(F)B2OC(C)(C)C(C)(C)O2)c1
• InChI: InChI=1S/C17H23BClFO3/c1-11(2)21-14-8-12(7-13(19)10-14)9-15(20)18-22-16(3,4)17(5,6)23-18/h7-11H,1-6H3
• InChIKey: YFUQJVBAOOYGDN-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	340.63
LogP ≤ 5	5.07
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-(3-chloro-5-propan-2-yloxyphenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[2-(3-chloro-5-propan-2-yloxyphenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171109930) is 2-[2-(3-chloro-5-propan-2-yloxyphenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[2-(3-chloro-5-propan-2-yloxyphenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[2-(3-chloro-5-propan-2-yloxyphenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)Oc1cc(Cl)cc(C=C(F)B2OC(C)(C)C(C)(C)O2)c1.

What is the InChIKey of 2-[2-(3-chloro-5-propan-2-yloxyphenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is YFUQJVBAOOYGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BClFO3/c1-11(2)21-14-8-12(7-13(19)10-14)9-15(20)18-22-16(3,4)17(5,6)23-18/h7-11H,1-6H3.

What are the key properties of 2-[2-(3-chloro-5-propan-2-yloxyphenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[2-(3-chloro-5-propan-2-yloxyphenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 340.63 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-chloro-5-propan-2-yloxyphenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171109930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).