4-(bromomethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole

C12H10BrF3N2 — CID 114204847

IUPAC4-(bromomethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole
SMILESFC(F)(F)c1ccccc1Cn1cnc(CBr)c1
InChIInChI=1S/C12H10BrF3N2/c13-5-10-7-18(8-17-10)6-9-3-1-2-4-11(9)12(14,15)16/h1-4,7-8H,5-6H2
InChIKeyLVTOWFPFENIVOH-UHFFFAOYSA-N
MW319.12 g/mol
LogP3.85
Rot. Bonds3

About 4-(bromomethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole

4-(bromomethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole (PubChem CID 114204847) has the molecular formula C12H10BrF3N2 and a molecular weight of 319.12 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole
PubChem CID114204847
Molecular FormulaC12H10BrF3N2
Molecular Weight319.12 g/mol
Exact Mass318.00
IUPAC Name4-(bromomethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole
SMILESFC(F)(F)c1ccccc1Cn1cnc(CBr)c1
InChIInChI=1S/C12H10BrF3N2/c13-5-10-7-18(8-17-10)6-9-3-1-2-4-11(9)12(14,15)16/h1-4,7-8H,5-6H2
InChIKeyLVTOWFPFENIVOH-UHFFFAOYSA-N
XLogP3.85
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.12
LogP ≤ 53.85
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 4-(bromomethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole?
The IUPAC name of 4-(bromomethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole (CID 114204847) is 4-(bromomethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole.
What is the SMILES notation for 4-(bromomethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole?
The canonical SMILES for 4-(bromomethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole is FC(F)(F)c1ccccc1Cn1cnc(CBr)c1.
What is the InChIKey of 4-(bromomethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole?
The InChIKey is LVTOWFPFENIVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2/c13-5-10-7-18(8-17-10)6-9-3-1-2-4-11(9)12(14,15)16/h1-4,7-8H,5-6H2.
What are the key properties of 4-(bromomethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole?
4-(bromomethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole has a molecular weight of 319.12 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole is sourced from PubChem (CID 114204847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).