5-(bromomethyl)-1-methyl-4-propyl-2-(trifluoromethyl)imidazole

C9H12BrF3N2 — CID 90921967

IUPAC5-(bromomethyl)-1-methyl-4-propyl-2-(trifluoromethyl)imidazole
SMILESCCCc1nc(C(F)(F)F)n(C)c1CBr
InChIInChI=1S/C9H12BrF3N2/c1-3-4-6-7(5-10)15(2)8(14-6)9(11,12)13/h3-5H2,1-2H3
InChIKeyAOLQAOWTFDSHKJ-UHFFFAOYSA-N
MW285.11 g/mol
LogP3.29
Rot. Bonds3

About 5-(bromomethyl)-1-methyl-4-propyl-2-(trifluoromethyl)imidazole

5-(bromomethyl)-1-methyl-4-propyl-2-(trifluoromethyl)imidazole (PubChem CID 90921967) has the molecular formula C9H12BrF3N2 and a molecular weight of 285.11 g/mol. Its IUPAC name is 5-(bromomethyl)-1-methyl-4-propyl-2-(trifluoromethyl)imidazole.

Molecular Properties

Compound Name5-(bromomethyl)-1-methyl-4-propyl-2-(trifluoromethyl)imidazole
PubChem CID90921967
Molecular FormulaC9H12BrF3N2
Molecular Weight285.11 g/mol
Exact Mass284.01
IUPAC Name5-(bromomethyl)-1-methyl-4-propyl-2-(trifluoromethyl)imidazole
SMILESCCCc1nc(C(F)(F)F)n(C)c1CBr
InChIInChI=1S/C9H12BrF3N2/c1-3-4-6-7(5-10)15(2)8(14-6)9(11,12)13/h3-5H2,1-2H3
InChIKeyAOLQAOWTFDSHKJ-UHFFFAOYSA-N
XLogP3.29
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.11
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1-methyl-4-propyl-2-(trifluoromethyl)imidazole?
The IUPAC name of 5-(bromomethyl)-1-methyl-4-propyl-2-(trifluoromethyl)imidazole (CID 90921967) is 5-(bromomethyl)-1-methyl-4-propyl-2-(trifluoromethyl)imidazole.
What is the SMILES notation for 5-(bromomethyl)-1-methyl-4-propyl-2-(trifluoromethyl)imidazole?
The canonical SMILES for 5-(bromomethyl)-1-methyl-4-propyl-2-(trifluoromethyl)imidazole is CCCc1nc(C(F)(F)F)n(C)c1CBr.
What is the InChIKey of 5-(bromomethyl)-1-methyl-4-propyl-2-(trifluoromethyl)imidazole?
The InChIKey is AOLQAOWTFDSHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF3N2/c1-3-4-6-7(5-10)15(2)8(14-6)9(11,12)13/h3-5H2,1-2H3.
What are the key properties of 5-(bromomethyl)-1-methyl-4-propyl-2-(trifluoromethyl)imidazole?
5-(bromomethyl)-1-methyl-4-propyl-2-(trifluoromethyl)imidazole has a molecular weight of 285.11 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1-methyl-4-propyl-2-(trifluoromethyl)imidazole is sourced from PubChem (CID 90921967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).