2-[3-(difluoromethyl)-1-fluoro-3-methylpent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H22BF3O2 — CID 171110018

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

2-[3-(difluoromethyl)-1-fluoro-3-methylpent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110018) has the molecular formula C13H22BF3O2 and a molecular weight of 278.12 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-fluoro-3-methylpent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[3-(difluoromethyl)-1-fluoro-3-methylpent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 171110018
• Molecular Formula: C13H22BF3O2
• Molecular Weight: 278.12 g/mol
• Exact Mass: 278.17
• IUPAC Name: 2-[3-(difluoromethyl)-1-fluoro-3-methylpent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CCC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)C(F)F
• InChI: InChI=1S/C13H22BF3O2/c1-7-13(6,10(16)17)8-9(15)14-18-11(2,3)12(4,5)19-14/h8,10H,7H2,1-6H3
• InChIKey: MKZKGMZNLLUXGV-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	278.12
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-[3-(difluoromethyl)-1-fluoro-3-methylpent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[3-(difluoromethyl)-1-fluoro-3-methylpent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110018) is 2-[3-(difluoromethyl)-1-fluoro-3-methylpent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

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

The canonical SMILES for 2-[3-(difluoromethyl)-1-fluoro-3-methylpent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)C(F)F.

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

The InChIKey is MKZKGMZNLLUXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BF3O2/c1-7-13(6,10(16)17)8-9(15)14-18-11(2,3)12(4,5)19-14/h8,10H,7H2,1-6H3.

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

2-[3-(difluoromethyl)-1-fluoro-3-methylpent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 278.12 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(difluoromethyl)-1-fluoro-3-methylpent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).