2-fluoro-1-(1-methoxyethyl)-3-methylimidazol-3-ium

C7H12FN2O+ — CID 87105083

IUPAC2-fluoro-1-(1-methoxyethyl)-3-methylimidazol-3-ium
SMILESCOC(C)n1cc[n+](C)c1F
InChIInChI=1S/C7H12FN2O/c1-6(11-3)10-5-4-9(2)7(10)8/h4-6H,1-3H3/q+1
InChIKeyKFZNROOJPGZALL-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.62
Rot. Bonds2

About 2-fluoro-1-(1-methoxyethyl)-3-methylimidazol-3-ium

2-fluoro-1-(1-methoxyethyl)-3-methylimidazol-3-ium (PubChem CID 87105083) has the molecular formula C7H12FN2O+ and a molecular weight of 159.18 g/mol. Its IUPAC name is 2-fluoro-1-(1-methoxyethyl)-3-methylimidazol-3-ium.

Molecular Properties

Compound Name2-fluoro-1-(1-methoxyethyl)-3-methylimidazol-3-ium
PubChem CID87105083
Molecular FormulaC7H12FN2O+
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name2-fluoro-1-(1-methoxyethyl)-3-methylimidazol-3-ium
SMILESCOC(C)n1cc[n+](C)c1F
InChIInChI=1S/C7H12FN2O/c1-6(11-3)10-5-4-9(2)7(10)8/h4-6H,1-3H3/q+1
InChIKeyKFZNROOJPGZALL-UHFFFAOYSA-N
XLogP0.62
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-fluoro-1-(1-methoxyethyl)-3-methylimidazol-3-ium?
The IUPAC name of 2-fluoro-1-(1-methoxyethyl)-3-methylimidazol-3-ium (CID 87105083) is 2-fluoro-1-(1-methoxyethyl)-3-methylimidazol-3-ium.
What is the SMILES notation for 2-fluoro-1-(1-methoxyethyl)-3-methylimidazol-3-ium?
The canonical SMILES for 2-fluoro-1-(1-methoxyethyl)-3-methylimidazol-3-ium is COC(C)n1cc[n+](C)c1F.
What is the InChIKey of 2-fluoro-1-(1-methoxyethyl)-3-methylimidazol-3-ium?
The InChIKey is KFZNROOJPGZALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FN2O/c1-6(11-3)10-5-4-9(2)7(10)8/h4-6H,1-3H3/q+1.
What are the key properties of 2-fluoro-1-(1-methoxyethyl)-3-methylimidazol-3-ium?
2-fluoro-1-(1-methoxyethyl)-3-methylimidazol-3-ium has a molecular weight of 159.18 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(1-methoxyethyl)-3-methylimidazol-3-ium is sourced from PubChem (CID 87105083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).