[3-(2-cyano-4-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium iodide

C15H18FIN4 — CID 141147919

IUPAC[3-(2-cyano-4-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium iodide
SMILESCc1ncn(-c2ccc(F)cc2C#N)c1C[N+](C)(C)C.[I-]
InChIInChI=1S/C15H18FN4.HI/c1-11-15(9-20(2,3)4)19(10-18-11)14-6-5-13(16)7-12(14)8-17;/h5-7,10H,9H2,1-4H3;1H/q+1;/p-1
InChIKeyYBORXLSTEKHVCI-UHFFFAOYSA-M
MW400.24 g/mol
LogP-0.60
Rot. Bonds3

About [3-(2-cyano-4-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium iodide

[3-(2-cyano-4-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium iodide (PubChem CID 141147919) has the molecular formula C15H18FIN4 and a molecular weight of 400.24 g/mol. Its IUPAC name is [3-(2-cyano-4-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium iodide.

Molecular Properties

Compound Name[3-(2-cyano-4-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium iodide
PubChem CID141147919
Molecular FormulaC15H18FIN4
Molecular Weight400.24 g/mol
Exact Mass400.06
IUPAC Name[3-(2-cyano-4-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium iodide
SMILESCc1ncn(-c2ccc(F)cc2C#N)c1C[N+](C)(C)C.[I-]
InChIInChI=1S/C15H18FN4.HI/c1-11-15(9-20(2,3)4)19(10-18-11)14-6-5-13(16)7-12(14)8-17;/h5-7,10H,9H2,1-4H3;1H/q+1;/p-1
InChIKeyYBORXLSTEKHVCI-UHFFFAOYSA-M
XLogP-0.60
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-[2-cyano-4-(trifluoromethyl)phenyl]-5-methylimidazol-4-yl]methyl-trimethylazanium
CID 87441371
[3-(2-cyano-3-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium
CID 87441465
2-(5,6-dimethylbenzimidazol-1-yl)-5-fluorobenzonitrile
CID 63667851
2-(4,5-dimethylimidazol-1-yl)-5-methylbenzonitrile
CID 107928017
2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-5-fluorobenzonitrile
CID 82683636
5-fluoro-2-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 133458843
5-fluoro-2-(5-phenyltetrazol-2-yl)benzonitrile
CID 63668025
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
5-fluoro-2-(7-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile
CID 82015748
5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile
CID 63668185
5-fluoro-2-(triazol-1-yl)benzonitrile
CID 84661287
2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile
CID 171334386

Frequently Asked Questions

What is the IUPAC name of [3-(2-cyano-4-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium iodide?
The IUPAC name of [3-(2-cyano-4-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium iodide (CID 141147919) is [3-(2-cyano-4-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium iodide.
What is the SMILES notation for [3-(2-cyano-4-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium iodide?
The canonical SMILES for [3-(2-cyano-4-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium iodide is Cc1ncn(-c2ccc(F)cc2C#N)c1C[N+](C)(C)C.[I-].
What is the InChIKey of [3-(2-cyano-4-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium iodide?
The InChIKey is YBORXLSTEKHVCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18FN4.HI/c1-11-15(9-20(2,3)4)19(10-18-11)14-6-5-13(16)7-12(14)8-17;/h5-7,10H,9H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [3-(2-cyano-4-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium iodide?
[3-(2-cyano-4-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium iodide has a molecular weight of 400.24 g/mol, XLogP of -0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-cyano-4-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium iodide is sourced from PubChem (CID 141147919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).