2-[1-fluoro-2-[2,3,4-trifluoro-6-(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H14BF7O2 — CID 171111180

About 2-[1-fluoro-2-[2,3,4-trifluoro-6-(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1-fluoro-2-[2,3,4-trifluoro-6-(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171111180) has the molecular formula C15H14BF7O2 and a molecular weight of 370.07 g/mol. Its IUPAC name is 2-[1-fluoro-2-[2,3,4-trifluoro-6-(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[1-fluoro-2-[2,3,4-trifluoro-6-(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 171111180
• Molecular Formula: C15H14BF7O2
• Molecular Weight: 370.07 g/mol
• Exact Mass: 370.10
• IUPAC Name: 2-[1-fluoro-2-[2,3,4-trifluoro-6-(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(C(F)=Cc2c(C(F)(F)F)cc(F)c(F)c2F)OC1(C)C
• InChI: InChI=1S/C15H14BF7O2/c1-13(2)14(3,4)25-16(24-13)10(18)5-7-8(15(21,22)23)6-9(17)12(20)11(7)19/h5-6H,1-4H3
• InChIKey: AAYSLMPKEIGTHO-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.07
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-2-[2,3,4-trifluoro-6-(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[1-fluoro-2-[2,3,4-trifluoro-6-(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171111180) is 2-[1-fluoro-2-[2,3,4-trifluoro-6-(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[1-fluoro-2-[2,3,4-trifluoro-6-(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[1-fluoro-2-[2,3,4-trifluoro-6-(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=Cc2c(C(F)(F)F)cc(F)c(F)c2F)OC1(C)C.

What is the InChIKey of 2-[1-fluoro-2-[2,3,4-trifluoro-6-(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is AAYSLMPKEIGTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BF7O2/c1-13(2)14(3,4)25-16(24-13)10(18)5-7-8(15(21,22)23)6-9(17)12(20)11(7)19/h5-6H,1-4H3.

What are the key properties of 2-[1-fluoro-2-[2,3,4-trifluoro-6-(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[1-fluoro-2-[2,3,4-trifluoro-6-(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 370.07 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-fluoro-2-[2,3,4-trifluoro-6-(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171111180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).