2-butyl-5-(2-methoxyethoxymethoxymethyl)-4-(trifluoromethyl)-1H-imidazole

C13H21F3N2O3 — CID 162568239

IUPAC2-butyl-5-(2-methoxyethoxymethoxymethyl)-4-(trifluoromethyl)-1H-imidazole
SMILESCCCCc1nc(C(F)(F)F)c(COCOCCOC)[nH]1
InChIInChI=1S/C13H21F3N2O3/c1-3-4-5-11-17-10(12(18-11)13(14,15)16)8-21-9-20-7-6-19-2/h3-9H2,1-2H3,(H,17,18)
InChIKeyJNIPYRQMCDODOH-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.91
Rot. Bonds10

About 2-butyl-5-(2-methoxyethoxymethoxymethyl)-4-(trifluoromethyl)-1H-imidazole

2-butyl-5-(2-methoxyethoxymethoxymethyl)-4-(trifluoromethyl)-1H-imidazole (PubChem CID 162568239) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 2-butyl-5-(2-methoxyethoxymethoxymethyl)-4-(trifluoromethyl)-1H-imidazole.

Molecular Properties

Compound Name2-butyl-5-(2-methoxyethoxymethoxymethyl)-4-(trifluoromethyl)-1H-imidazole
PubChem CID162568239
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name2-butyl-5-(2-methoxyethoxymethoxymethyl)-4-(trifluoromethyl)-1H-imidazole
SMILESCCCCc1nc(C(F)(F)F)c(COCOCCOC)[nH]1
InChIInChI=1S/C13H21F3N2O3/c1-3-4-5-11-17-10(12(18-11)13(14,15)16)8-21-9-20-7-6-19-2/h3-9H2,1-2H3,(H,17,18)
InChIKeyJNIPYRQMCDODOH-UHFFFAOYSA-N
XLogP2.91
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(2-methoxyethoxymethoxymethyl)-4-(trifluoromethyl)-1H-imidazole?
The IUPAC name of 2-butyl-5-(2-methoxyethoxymethoxymethyl)-4-(trifluoromethyl)-1H-imidazole (CID 162568239) is 2-butyl-5-(2-methoxyethoxymethoxymethyl)-4-(trifluoromethyl)-1H-imidazole.
What is the SMILES notation for 2-butyl-5-(2-methoxyethoxymethoxymethyl)-4-(trifluoromethyl)-1H-imidazole?
The canonical SMILES for 2-butyl-5-(2-methoxyethoxymethoxymethyl)-4-(trifluoromethyl)-1H-imidazole is CCCCc1nc(C(F)(F)F)c(COCOCCOC)[nH]1.
What is the InChIKey of 2-butyl-5-(2-methoxyethoxymethoxymethyl)-4-(trifluoromethyl)-1H-imidazole?
The InChIKey is JNIPYRQMCDODOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-3-4-5-11-17-10(12(18-11)13(14,15)16)8-21-9-20-7-6-19-2/h3-9H2,1-2H3,(H,17,18).
What are the key properties of 2-butyl-5-(2-methoxyethoxymethoxymethyl)-4-(trifluoromethyl)-1H-imidazole?
2-butyl-5-(2-methoxyethoxymethoxymethyl)-4-(trifluoromethyl)-1H-imidazole has a molecular weight of 310.32 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(2-methoxyethoxymethoxymethyl)-4-(trifluoromethyl)-1H-imidazole is sourced from PubChem (CID 162568239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).