2-bromo-4-(2-ethylimidazol-1-yl)-3-fluorobenzonitrile

C12H9BrFN3 — CID 107534188

IUPAC2-bromo-4-(2-ethylimidazol-1-yl)-3-fluorobenzonitrile
SMILESCCc1nccn1-c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C12H9BrFN3/c1-2-10-16-5-6-17(10)9-4-3-8(7-15)11(13)12(9)14/h3-6H,2H2,1H3
InChIKeySRAMZRVLGBJFNJ-UHFFFAOYSA-N
MW294.13 g/mol
LogP3.21
Rot. Bonds2

About 2-bromo-4-(2-ethylimidazol-1-yl)-3-fluorobenzonitrile

2-bromo-4-(2-ethylimidazol-1-yl)-3-fluorobenzonitrile (PubChem CID 107534188) has the molecular formula C12H9BrFN3 and a molecular weight of 294.13 g/mol. Its IUPAC name is 2-bromo-4-(2-ethylimidazol-1-yl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2-ethylimidazol-1-yl)-3-fluorobenzonitrile
PubChem CID107534188
Molecular FormulaC12H9BrFN3
Molecular Weight294.13 g/mol
Exact Mass293.00
IUPAC Name2-bromo-4-(2-ethylimidazol-1-yl)-3-fluorobenzonitrile
SMILESCCc1nccn1-c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C12H9BrFN3/c1-2-10-16-5-6-17(10)9-4-3-8(7-15)11(13)12(9)14/h3-6H,2H2,1H3
InChIKeySRAMZRVLGBJFNJ-UHFFFAOYSA-N
XLogP3.21
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(chloromethyl)-2-fluorophenyl]-2-ethylimidazole
CID 61405637
4-(2-ethylimidazol-1-yl)-3-fluoroaniline
CID 19627195
3-bromo-4-(2-ethylimidazol-1-yl)pyridine
CID 104778672
2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile
CID 107533687
3-bromo-4-(2-ethylimidazol-1-yl)benzoic acid
CID 82800302
1-[2-(bromomethyl)-4-chlorophenyl]-2-ethylimidazole
CID 107085942
ethyl 1-(3-bromo-4-cyano-2-fluorophenyl)pyrazole-4-carboxylate
CID 107534209
2-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 107533623
(1S)-1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]ethanamine
CID 55182802
2-[5-bromo-2-(2-ethylimidazol-1-yl)phenyl]ethanamine
CID 114061995
2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzonitrile
CID 107533122
1-[4-(bromomethyl)-2-chlorophenyl]-2-ethylimidazole
CID 107085938

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-ethylimidazol-1-yl)-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-(2-ethylimidazol-1-yl)-3-fluorobenzonitrile (CID 107534188) is 2-bromo-4-(2-ethylimidazol-1-yl)-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-(2-ethylimidazol-1-yl)-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-(2-ethylimidazol-1-yl)-3-fluorobenzonitrile is CCc1nccn1-c1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-4-(2-ethylimidazol-1-yl)-3-fluorobenzonitrile?
The InChIKey is SRAMZRVLGBJFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3/c1-2-10-16-5-6-17(10)9-4-3-8(7-15)11(13)12(9)14/h3-6H,2H2,1H3.
What are the key properties of 2-bromo-4-(2-ethylimidazol-1-yl)-3-fluorobenzonitrile?
2-bromo-4-(2-ethylimidazol-1-yl)-3-fluorobenzonitrile has a molecular weight of 294.13 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-ethylimidazol-1-yl)-3-fluorobenzonitrile is sourced from PubChem (CID 107534188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).