2-[2-[3-(difluoromethyl)-3-methylcyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H22BF3O2 — CID 171110013

About 2-[2-[3-(difluoromethyl)-3-methylcyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-[3-(difluoromethyl)-3-methylcyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110013) has the molecular formula C14H22BF3O2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 2-[2-[3-(difluoromethyl)-3-methylcyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[2-[3-(difluoromethyl)-3-methylcyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 171110013
• Molecular Formula: C14H22BF3O2
• Molecular Weight: 290.13 g/mol
• Exact Mass: 290.17
• IUPAC Name: 2-[2-[3-(difluoromethyl)-3-methylcyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C(F)F)CC(C=C(F)B2OC(C)(C)C(C)(C)O2)C1
• InChI: InChI=1S/C14H22BF3O2/c1-12(2)13(3,4)20-15(19-12)10(16)6-9-7-14(5,8-9)11(17)18/h6,9,11H,7-8H2,1-5H3
• InChIKey: SIMLFSAJGBHHIP-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	290.13
LogP ≤ 5	4.15
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-[2-[3-(difluoromethyl)-3-methylcyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[2-[3-(difluoromethyl)-3-methylcyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110013) is 2-[2-[3-(difluoromethyl)-3-methylcyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

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

The canonical SMILES for 2-[2-[3-(difluoromethyl)-3-methylcyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C(F)F)CC(C=C(F)B2OC(C)(C)C(C)(C)O2)C1.

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

The InChIKey is SIMLFSAJGBHHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BF3O2/c1-12(2)13(3,4)20-15(19-12)10(16)6-9-7-14(5,8-9)11(17)18/h6,9,11H,7-8H2,1-5H3.

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

2-[2-[3-(difluoromethyl)-3-methylcyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 290.13 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(difluoromethyl)-3-methylcyclobutyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).