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

C16H20BFN2O2 — CID 119030955

IUPAC1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole
SMILESCC1(C)OB(c2cc(F)cc(Cn3ccnc3)c2)OC1(C)C
InChIInChI=1S/C16H20BFN2O2/c1-15(2)16(3,4)22-17(21-15)13-7-12(8-14(18)9-13)10-20-6-5-19-11-20/h5-9,11H,10H2,1-4H3
InChIKeyWPGAEQXOWXOJEV-UHFFFAOYSA-N
MW302.16 g/mol
LogP2.37
Rot. Bonds3

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

1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole (PubChem CID 119030955) has the molecular formula C16H20BFN2O2 and a molecular weight of 302.16 g/mol. Its IUPAC name is 1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole.

Molecular Properties

Compound Name1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole
PubChem CID119030955
Molecular FormulaC16H20BFN2O2
Molecular Weight302.16 g/mol
Exact Mass302.16
IUPAC Name1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole
SMILESCC1(C)OB(c2cc(F)cc(Cn3ccnc3)c2)OC1(C)C
InChIInChI=1S/C16H20BFN2O2/c1-15(2)16(3,4)22-17(21-15)13-7-12(8-14(18)9-13)10-20-6-5-19-11-20/h5-9,11H,10H2,1-4H3
InChIKeyWPGAEQXOWXOJEV-UHFFFAOYSA-N
XLogP2.37
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Benzylimidazole
CID 77918
1H-Imidazole, 2-methyl-1-(phenylmethyl)-
CID 83699
1-Benzyl-3-methylimidazolium Chloride
CID 10560335
1-Benzyl-3-cetyl-2-methylimidazolium iodide
CID 10436839
1-(4-fluorobenzyl)-1H-imidazole
CID 12229388
1-(4-methylbenzyl)-1H-imidazole
CID 12229395
1-(3-Fluorobenzyl)-1H-imidazole
CID 19902087
1-Benzyl-3-methylimidazolium hexafluorophosphate
CID 11461285
1-Benzyl-3-hexadecyl-2-methylimidazol-1-ium
CID 10436840
1-(3,4-difluorobenzyl)-1H-imidazole
CID 44414157
n-Benzyl-1-(1h-imidazol-1-yl)-n-methylmethanamine
CID 272244
1-(2-methylbenzyl)-1H-imidazole
CID 13045366

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole?
The IUPAC name of 1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole (CID 119030955) is 1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole.
What is the SMILES notation for 1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole?
The canonical SMILES for 1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole is CC1(C)OB(c2cc(F)cc(Cn3ccnc3)c2)OC1(C)C.
What is the InChIKey of 1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole?
The InChIKey is WPGAEQXOWXOJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BFN2O2/c1-15(2)16(3,4)22-17(21-15)13-7-12(8-14(18)9-13)10-20-6-5-19-11-20/h5-9,11H,10H2,1-4H3.
What are the key properties of 1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole?
1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole has a molecular weight of 302.16 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole is sourced from PubChem (CID 119030955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).