2-[2-[3-cyclopropyl-5-(difluoromethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C18H22BF3O3 — CID 171109905

About 2-[2-[3-cyclopropyl-5-(difluoromethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-[3-cyclopropyl-5-(difluoromethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171109905) has the molecular formula C18H22BF3O3 and a molecular weight of 354.18 g/mol. Its IUPAC name is 2-[2-[3-cyclopropyl-5-(difluoromethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[2-[3-cyclopropyl-5-(difluoromethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 171109905
• Molecular Formula: C18H22BF3O3
• Molecular Weight: 354.18 g/mol
• Exact Mass: 354.16
• IUPAC Name: 2-[2-[3-cyclopropyl-5-(difluoromethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(C(F)=Cc2cc(OC(F)F)cc(C3CC3)c2)OC1(C)C
• InChI: InChI=1S/C18H22BF3O3/c1-17(2)18(3,4)25-19(24-17)15(20)9-11-7-13(12-5-6-12)10-14(8-11)23-16(21)22/h7-10,12,16H,5-6H2,1-4H3
• InChIKey: AQNPKTSVQUFSNE-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.18
LogP ≤ 5	5.11
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-cyclopropyl-5-(difluoromethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[2-[3-cyclopropyl-5-(difluoromethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171109905) is 2-[2-[3-cyclopropyl-5-(difluoromethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[2-[3-cyclopropyl-5-(difluoromethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[2-[3-cyclopropyl-5-(difluoromethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=Cc2cc(OC(F)F)cc(C3CC3)c2)OC1(C)C.

What is the InChIKey of 2-[2-[3-cyclopropyl-5-(difluoromethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is AQNPKTSVQUFSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BF3O3/c1-17(2)18(3,4)25-19(24-17)15(20)9-11-7-13(12-5-6-12)10-14(8-11)23-16(21)22/h7-10,12,16H,5-6H2,1-4H3.

What are the key properties of 2-[2-[3-cyclopropyl-5-(difluoromethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[2-[3-cyclopropyl-5-(difluoromethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 354.18 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-cyclopropyl-5-(difluoromethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171109905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).