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

C14H22BFN2O2 — CID 171110263

IUPAC2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylimidazole
SMILESCC(C)n1ccnc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H22BFN2O2/c1-10(2)18-8-7-17-12(18)9-11(16)15-19-13(3,4)14(5,6)20-15/h7-10H,1-6H3
InChIKeyGPPVRLBXFQSQEU-UHFFFAOYSA-N
MW280.15 g/mol
LogP3.41
Rot. Bonds3

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

2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylimidazole (PubChem CID 171110263) has the molecular formula C14H22BFN2O2 and a molecular weight of 280.15 g/mol. Its IUPAC name is 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylimidazole.

Molecular Properties

Compound Name2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylimidazole
PubChem CID171110263
Molecular FormulaC14H22BFN2O2
Molecular Weight280.15 g/mol
Exact Mass280.18
IUPAC Name2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylimidazole
SMILESCC(C)n1ccnc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H22BFN2O2/c1-10(2)18-8-7-17-12(18)9-11(16)15-19-13(3,4)14(5,6)20-15/h7-10H,1-6H3
InChIKeyGPPVRLBXFQSQEU-UHFFFAOYSA-N
XLogP3.41
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 53.41
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-propan-2-ylimidazole?
The IUPAC name of 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylimidazole (CID 171110263) is 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylimidazole.
What is the SMILES notation for 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylimidazole?
The canonical SMILES for 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylimidazole is CC(C)n1ccnc1C=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-propan-2-ylimidazole?
The InChIKey is GPPVRLBXFQSQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BFN2O2/c1-10(2)18-8-7-17-12(18)9-11(16)15-19-13(3,4)14(5,6)20-15/h7-10H,1-6H3.
What are the key properties of 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylimidazole?
2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylimidazole has a molecular weight of 280.15 g/mol, XLogP of 3.41, 3 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-propan-2-ylimidazole is sourced from PubChem (CID 171110263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).