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

C15H18FN4+ — CID 87441465

IUPAC[3-(2-cyano-3-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium
SMILESCc1ncn(-c2cccc(F)c2C#N)c1C[N+](C)(C)C
InChIInChI=1S/C15H18FN4/c1-11-15(9-20(2,3)4)19(10-18-11)14-7-5-6-13(16)12(14)8-17/h5-7,10H,9H2,1-4H3/q+1
InChIKeyBXPXLGXZRWDKHQ-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.40
Rot. Bonds3

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

[3-(2-cyano-3-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium (PubChem CID 87441465) has the molecular formula C15H18FN4+ and a molecular weight of 273.33 g/mol. Its IUPAC name is [3-(2-cyano-3-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium.

Molecular Properties

Compound Name[3-(2-cyano-3-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium
PubChem CID87441465
Molecular FormulaC15H18FN4+
Molecular Weight273.33 g/mol
Exact Mass273.15
IUPAC Name[3-(2-cyano-3-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium
SMILESCc1ncn(-c2cccc(F)c2C#N)c1C[N+](C)(C)C
InChIInChI=1S/C15H18FN4/c1-11-15(9-20(2,3)4)19(10-18-11)14-7-5-6-13(16)12(14)8-17/h5-7,10H,9H2,1-4H3/q+1
InChIKeyBXPXLGXZRWDKHQ-UHFFFAOYSA-N
XLogP2.40
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-cyano-3-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium?
The IUPAC name of [3-(2-cyano-3-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium (CID 87441465) is [3-(2-cyano-3-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium.
What is the SMILES notation for [3-(2-cyano-3-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium?
The canonical SMILES for [3-(2-cyano-3-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium is Cc1ncn(-c2cccc(F)c2C#N)c1C[N+](C)(C)C.
What is the InChIKey of [3-(2-cyano-3-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium?
The InChIKey is BXPXLGXZRWDKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN4/c1-11-15(9-20(2,3)4)19(10-18-11)14-7-5-6-13(16)12(14)8-17/h5-7,10H,9H2,1-4H3/q+1.
What are the key properties of [3-(2-cyano-3-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium?
[3-(2-cyano-3-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium has a molecular weight of 273.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-cyano-3-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium is sourced from PubChem (CID 87441465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).