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

C19H24BFN2O2 — CID 171109799

IUPAC4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(4-methylphenyl)methyl]imidazole
SMILESCc1ccc(Cn2cnc(C=C(F)B3OC(C)(C)C(C)(C)O3)c2)cc1
InChIInChI=1S/C19H24BFN2O2/c1-14-6-8-15(9-7-14)11-23-12-16(22-13-23)10-17(21)20-24-18(2,3)19(4,5)25-20/h6-10,12-13H,11H2,1-5H3
InChIKeyWRALEJHNUNTTAT-UHFFFAOYSA-N
MW342.22 g/mol
LogP4.18
Rot. Bonds4

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

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(4-methylphenyl)methyl]imidazole (PubChem CID 171109799) has the molecular formula C19H24BFN2O2 and a molecular weight of 342.22 g/mol. Its IUPAC name is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(4-methylphenyl)methyl]imidazole.

Molecular Properties

Compound Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(4-methylphenyl)methyl]imidazole
PubChem CID171109799
Molecular FormulaC19H24BFN2O2
Molecular Weight342.22 g/mol
Exact Mass342.19
IUPAC Name4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(4-methylphenyl)methyl]imidazole
SMILESCc1ccc(Cn2cnc(C=C(F)B3OC(C)(C)C(C)(C)O3)c2)cc1
InChIInChI=1S/C19H24BFN2O2/c1-14-6-8-15(9-7-14)11-23-12-16(22-13-23)10-17(21)20-24-18(2,3)19(4,5)25-20/h6-10,12-13H,11H2,1-5H3
InChIKeyWRALEJHNUNTTAT-UHFFFAOYSA-N
XLogP4.18
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 54.18
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 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(4-methylphenyl)methyl]imidazole?
The IUPAC name of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(4-methylphenyl)methyl]imidazole (CID 171109799) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(4-methylphenyl)methyl]imidazole.
What is the SMILES notation for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(4-methylphenyl)methyl]imidazole?
The canonical SMILES for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(4-methylphenyl)methyl]imidazole is Cc1ccc(Cn2cnc(C=C(F)B3OC(C)(C)C(C)(C)O3)c2)cc1.
What is the InChIKey of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(4-methylphenyl)methyl]imidazole?
The InChIKey is WRALEJHNUNTTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BFN2O2/c1-14-6-8-15(9-7-14)11-23-12-16(22-13-23)10-17(21)20-24-18(2,3)19(4,5)25-20/h6-10,12-13H,11H2,1-5H3.
What are the key properties of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(4-methylphenyl)methyl]imidazole?
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(4-methylphenyl)methyl]imidazole has a molecular weight of 342.22 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-[(4-methylphenyl)methyl]imidazole is sourced from PubChem (CID 171109799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).