2-[[4-(bromomethyl)phenyl]methyl]-5-(trifluoromethyl)-1H-imidazole

C12H10BrF3N2 — CID 174189102

IUPAC2-[[4-(bromomethyl)phenyl]methyl]-5-(trifluoromethyl)-1H-imidazole
SMILESFC(F)(F)c1cnc(Cc2ccc(CBr)cc2)[nH]1
InChIInChI=1S/C12H10BrF3N2/c13-6-9-3-1-8(2-4-9)5-11-17-7-10(18-11)12(14,15)16/h1-4,7H,5-6H2,(H,17,18)
InChIKeyNNMWJJDAADXJFY-UHFFFAOYSA-N
MW319.12 g/mol
LogP3.91
Rot. Bonds3

About 2-[[4-(bromomethyl)phenyl]methyl]-5-(trifluoromethyl)-1H-imidazole

2-[[4-(bromomethyl)phenyl]methyl]-5-(trifluoromethyl)-1H-imidazole (PubChem CID 174189102) has the molecular formula C12H10BrF3N2 and a molecular weight of 319.12 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)phenyl]methyl]-5-(trifluoromethyl)-1H-imidazole.

Molecular Properties

Compound Name2-[[4-(bromomethyl)phenyl]methyl]-5-(trifluoromethyl)-1H-imidazole
PubChem CID174189102
Molecular FormulaC12H10BrF3N2
Molecular Weight319.12 g/mol
Exact Mass318.00
IUPAC Name2-[[4-(bromomethyl)phenyl]methyl]-5-(trifluoromethyl)-1H-imidazole
SMILESFC(F)(F)c1cnc(Cc2ccc(CBr)cc2)[nH]1
InChIInChI=1S/C12H10BrF3N2/c13-6-9-3-1-8(2-4-9)5-11-17-7-10(18-11)12(14,15)16/h1-4,7H,5-6H2,(H,17,18)
InChIKeyNNMWJJDAADXJFY-UHFFFAOYSA-N
XLogP3.91
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.12
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-[[4-(bromomethyl)phenyl]methyl]-5-(trifluoromethyl)-1H-imidazole?
The IUPAC name of 2-[[4-(bromomethyl)phenyl]methyl]-5-(trifluoromethyl)-1H-imidazole (CID 174189102) is 2-[[4-(bromomethyl)phenyl]methyl]-5-(trifluoromethyl)-1H-imidazole.
What is the SMILES notation for 2-[[4-(bromomethyl)phenyl]methyl]-5-(trifluoromethyl)-1H-imidazole?
The canonical SMILES for 2-[[4-(bromomethyl)phenyl]methyl]-5-(trifluoromethyl)-1H-imidazole is FC(F)(F)c1cnc(Cc2ccc(CBr)cc2)[nH]1.
What is the InChIKey of 2-[[4-(bromomethyl)phenyl]methyl]-5-(trifluoromethyl)-1H-imidazole?
The InChIKey is NNMWJJDAADXJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2/c13-6-9-3-1-8(2-4-9)5-11-17-7-10(18-11)12(14,15)16/h1-4,7H,5-6H2,(H,17,18).
What are the key properties of 2-[[4-(bromomethyl)phenyl]methyl]-5-(trifluoromethyl)-1H-imidazole?
2-[[4-(bromomethyl)phenyl]methyl]-5-(trifluoromethyl)-1H-imidazole has a molecular weight of 319.12 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)phenyl]methyl]-5-(trifluoromethyl)-1H-imidazole is sourced from PubChem (CID 174189102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).