5-[(3-ethyl-4-fluorophenoxy)methyl]-1-methylimidazole

C13H15FN2O — CID 167001211

IUPAC5-[(3-ethyl-4-fluorophenoxy)methyl]-1-methylimidazole
SMILESCCc1cc(OCc2cncn2C)ccc1F
InChIInChI=1S/C13H15FN2O/c1-3-10-6-12(4-5-13(10)14)17-8-11-7-15-9-16(11)2/h4-7,9H,3,8H2,1-2H3
InChIKeyLOINQTUMNLHLLS-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.70
Rot. Bonds4

About 5-[(3-ethyl-4-fluorophenoxy)methyl]-1-methylimidazole

5-[(3-ethyl-4-fluorophenoxy)methyl]-1-methylimidazole (PubChem CID 167001211) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 5-[(3-ethyl-4-fluorophenoxy)methyl]-1-methylimidazole.

Molecular Properties

Compound Name5-[(3-ethyl-4-fluorophenoxy)methyl]-1-methylimidazole
PubChem CID167001211
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name5-[(3-ethyl-4-fluorophenoxy)methyl]-1-methylimidazole
SMILESCCc1cc(OCc2cncn2C)ccc1F
InChIInChI=1S/C13H15FN2O/c1-3-10-6-12(4-5-13(10)14)17-8-11-7-15-9-16(11)2/h4-7,9H,3,8H2,1-2H3
InChIKeyLOINQTUMNLHLLS-UHFFFAOYSA-N
XLogP2.70
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethyl-4-fluorophenoxy)methyl]-1-methylimidazole?
The IUPAC name of 5-[(3-ethyl-4-fluorophenoxy)methyl]-1-methylimidazole (CID 167001211) is 5-[(3-ethyl-4-fluorophenoxy)methyl]-1-methylimidazole.
What is the SMILES notation for 5-[(3-ethyl-4-fluorophenoxy)methyl]-1-methylimidazole?
The canonical SMILES for 5-[(3-ethyl-4-fluorophenoxy)methyl]-1-methylimidazole is CCc1cc(OCc2cncn2C)ccc1F.
What is the InChIKey of 5-[(3-ethyl-4-fluorophenoxy)methyl]-1-methylimidazole?
The InChIKey is LOINQTUMNLHLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-3-10-6-12(4-5-13(10)14)17-8-11-7-15-9-16(11)2/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 5-[(3-ethyl-4-fluorophenoxy)methyl]-1-methylimidazole?
5-[(3-ethyl-4-fluorophenoxy)methyl]-1-methylimidazole has a molecular weight of 234.27 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethyl-4-fluorophenoxy)methyl]-1-methylimidazole is sourced from PubChem (CID 167001211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).