2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylimidazole

C12H18BFN2O2 — CID 171110261

IUPAC2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylimidazole
SMILESCn1ccnc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H18BFN2O2/c1-11(2)12(3,4)18-13(17-11)9(14)8-10-15-6-7-16(10)5/h6-8H,1-5H3
InChIKeyGUOHASPQYKOILF-UHFFFAOYSA-N
MW252.10 g/mol
LogP2.36
Rot. Bonds2

About 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylimidazole

2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylimidazole (PubChem CID 171110261) has the molecular formula C12H18BFN2O2 and a molecular weight of 252.10 g/mol. Its IUPAC name is 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylimidazole.

Molecular Properties

Compound Name2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylimidazole
PubChem CID171110261
Molecular FormulaC12H18BFN2O2
Molecular Weight252.10 g/mol
Exact Mass252.14
IUPAC Name2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylimidazole
SMILESCn1ccnc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H18BFN2O2/c1-11(2)12(3,4)18-13(17-11)9(14)8-10-15-6-7-16(10)5/h6-8H,1-5H3
InChIKeyGUOHASPQYKOILF-UHFFFAOYSA-N
XLogP2.36
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.10
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylimidazole?
The IUPAC name of 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylimidazole (CID 171110261) is 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylimidazole.
What is the SMILES notation for 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylimidazole?
The canonical SMILES for 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylimidazole is Cn1ccnc1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylimidazole?
The InChIKey is GUOHASPQYKOILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BFN2O2/c1-11(2)12(3,4)18-13(17-11)9(14)8-10-15-6-7-16(10)5/h6-8H,1-5H3.
What are the key properties of 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylimidazole?
2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylimidazole has a molecular weight of 252.10 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylimidazole is sourced from PubChem (CID 171110261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).