[5-[(2-ethylimidazol-1-yl)methyl]-2-fluorophenyl]boronic acid

C12H14BFN2O2 — CID 54970735

IUPAC[5-[(2-ethylimidazol-1-yl)methyl]-2-fluorophenyl]boronic acid
SMILESCCc1nccn1Cc1ccc(F)c(B(O)O)c1
InChIInChI=1S/C12H14BFN2O2/c1-2-12-15-5-6-16(12)8-9-3-4-11(14)10(7-9)13(17)18/h3-7,17-18H,2,8H2,1H3
InChIKeyKIRUXNRFNFDLLF-UHFFFAOYSA-N
MW248.07 g/mol
LogP0.31
Rot. Bonds4

About [5-[(2-ethylimidazol-1-yl)methyl]-2-fluorophenyl]boronic acid

[5-[(2-ethylimidazol-1-yl)methyl]-2-fluorophenyl]boronic acid (PubChem CID 54970735) has the molecular formula C12H14BFN2O2 and a molecular weight of 248.07 g/mol. Its IUPAC name is [5-[(2-ethylimidazol-1-yl)methyl]-2-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[5-[(2-ethylimidazol-1-yl)methyl]-2-fluorophenyl]boronic acid
PubChem CID54970735
Molecular FormulaC12H14BFN2O2
Molecular Weight248.07 g/mol
Exact Mass248.11
IUPAC Name[5-[(2-ethylimidazol-1-yl)methyl]-2-fluorophenyl]boronic acid
SMILESCCc1nccn1Cc1ccc(F)c(B(O)O)c1
InChIInChI=1S/C12H14BFN2O2/c1-2-12-15-5-6-16(12)8-9-3-4-11(14)10(7-9)13(17)18/h3-7,17-18H,2,8H2,1H3
InChIKeyKIRUXNRFNFDLLF-UHFFFAOYSA-N
XLogP0.31
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.07
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-ethylimidazol-1-yl)methyl]phenyl]methanol
CID 110005702
4-[(2-ethylimidazol-1-yl)methyl]-3-fluorobenzoic acid
CID 63072890
[4-[(2-ethylimidazol-1-yl)methyl]-3-fluorophenyl]methanamine
CID 61402521
[4-[(2-ethylimidazol-1-yl)methyl]-2-pyridinyl]methanamine
CID 63889050
4-[(2-ethylimidazol-1-yl)methyl]pyridine
CID 63810514
[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methanol
CID 103038769
2-fluoro-5-[[2-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile
CID 114012520
1-[(3-bromophenyl)methyl]-2-ethylimidazole
CID 55150590
2-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazole
CID 63811781
4-[(2-ethylimidazol-1-yl)methyl]-N-methylpyridin-2-amine
CID 62465996
N-ethyl-4-[(2-ethylimidazol-1-yl)methyl]pyridin-2-amine
CID 62465995
1-(4-chloro-2-fluorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]imidazole;hydrochloride
CID 160655070

Frequently Asked Questions

What is the IUPAC name of [5-[(2-ethylimidazol-1-yl)methyl]-2-fluorophenyl]boronic acid?
The IUPAC name of [5-[(2-ethylimidazol-1-yl)methyl]-2-fluorophenyl]boronic acid (CID 54970735) is [5-[(2-ethylimidazol-1-yl)methyl]-2-fluorophenyl]boronic acid.
What is the SMILES notation for [5-[(2-ethylimidazol-1-yl)methyl]-2-fluorophenyl]boronic acid?
The canonical SMILES for [5-[(2-ethylimidazol-1-yl)methyl]-2-fluorophenyl]boronic acid is CCc1nccn1Cc1ccc(F)c(B(O)O)c1.
What is the InChIKey of [5-[(2-ethylimidazol-1-yl)methyl]-2-fluorophenyl]boronic acid?
The InChIKey is KIRUXNRFNFDLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BFN2O2/c1-2-12-15-5-6-16(12)8-9-3-4-11(14)10(7-9)13(17)18/h3-7,17-18H,2,8H2,1H3.
What are the key properties of [5-[(2-ethylimidazol-1-yl)methyl]-2-fluorophenyl]boronic acid?
[5-[(2-ethylimidazol-1-yl)methyl]-2-fluorophenyl]boronic acid has a molecular weight of 248.07 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-ethylimidazol-1-yl)methyl]-2-fluorophenyl]boronic acid is sourced from PubChem (CID 54970735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).