1-ethyl-3-[(2-fluoro-6-methylphenyl)methyl]-2-methylimidazol-3-ium

C14H18FN2+ — CID 174270174

IUPAC1-ethyl-3-[(2-fluoro-6-methylphenyl)methyl]-2-methylimidazol-3-ium
SMILESCCn1cc[n+](Cc2c(C)cccc2F)c1C
InChIInChI=1S/C14H18FN2/c1-4-16-8-9-17(12(16)3)10-13-11(2)6-5-7-14(13)15/h5-9H,4,10H2,1-3H3/q+1
InChIKeyWIUFLTFSCNXGPZ-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.60
Rot. Bonds3

About 1-ethyl-3-[(2-fluoro-6-methylphenyl)methyl]-2-methylimidazol-3-ium

1-ethyl-3-[(2-fluoro-6-methylphenyl)methyl]-2-methylimidazol-3-ium (PubChem CID 174270174) has the molecular formula C14H18FN2+ and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-ethyl-3-[(2-fluoro-6-methylphenyl)methyl]-2-methylimidazol-3-ium.

Molecular Properties

Compound Name1-ethyl-3-[(2-fluoro-6-methylphenyl)methyl]-2-methylimidazol-3-ium
PubChem CID174270174
Molecular FormulaC14H18FN2+
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-ethyl-3-[(2-fluoro-6-methylphenyl)methyl]-2-methylimidazol-3-ium
SMILESCCn1cc[n+](Cc2c(C)cccc2F)c1C
InChIInChI=1S/C14H18FN2/c1-4-16-8-9-17(12(16)3)10-13-11(2)6-5-7-14(13)15/h5-9H,4,10H2,1-3H3/q+1
InChIKeyWIUFLTFSCNXGPZ-UHFFFAOYSA-N
XLogP2.60
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-fluoro-6-methylphenyl)methyl]-2-methylimidazol-3-ium?
The IUPAC name of 1-ethyl-3-[(2-fluoro-6-methylphenyl)methyl]-2-methylimidazol-3-ium (CID 174270174) is 1-ethyl-3-[(2-fluoro-6-methylphenyl)methyl]-2-methylimidazol-3-ium.
What is the SMILES notation for 1-ethyl-3-[(2-fluoro-6-methylphenyl)methyl]-2-methylimidazol-3-ium?
The canonical SMILES for 1-ethyl-3-[(2-fluoro-6-methylphenyl)methyl]-2-methylimidazol-3-ium is CCn1cc[n+](Cc2c(C)cccc2F)c1C.
What is the InChIKey of 1-ethyl-3-[(2-fluoro-6-methylphenyl)methyl]-2-methylimidazol-3-ium?
The InChIKey is WIUFLTFSCNXGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN2/c1-4-16-8-9-17(12(16)3)10-13-11(2)6-5-7-14(13)15/h5-9H,4,10H2,1-3H3/q+1.
What are the key properties of 1-ethyl-3-[(2-fluoro-6-methylphenyl)methyl]-2-methylimidazol-3-ium?
1-ethyl-3-[(2-fluoro-6-methylphenyl)methyl]-2-methylimidazol-3-ium has a molecular weight of 233.31 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-fluoro-6-methylphenyl)methyl]-2-methylimidazol-3-ium is sourced from PubChem (CID 174270174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).