6-(bromomethyl)-7-imidazol-1-yl-1-methyl-4-[4-(trifluoromethoxy)phenyl]benzimidazole

C19H14BrF3N4O — CID 168825304

IUPAC6-(bromomethyl)-7-imidazol-1-yl-1-methyl-4-[4-(trifluoromethoxy)phenyl]benzimidazole
SMILESCn1cnc2c(-c3ccc(OC(F)(F)F)cc3)cc(CBr)c(-n3ccnc3)c21
InChIInChI=1S/C19H14BrF3N4O/c1-26-11-25-16-15(12-2-4-14(5-3-12)28-19(21,22)23)8-13(9-20)17(18(16)26)27-7-6-24-10-27/h2-8,10-11H,9H2,1H3
InChIKeyJYTJAPNCTPSVFL-UHFFFAOYSA-N
MW451.25 g/mol
LogP5.22
Rot. Bonds4

About 6-(bromomethyl)-7-imidazol-1-yl-1-methyl-4-[4-(trifluoromethoxy)phenyl]benzimidazole

6-(bromomethyl)-7-imidazol-1-yl-1-methyl-4-[4-(trifluoromethoxy)phenyl]benzimidazole (PubChem CID 168825304) has the molecular formula C19H14BrF3N4O and a molecular weight of 451.25 g/mol. Its IUPAC name is 6-(bromomethyl)-7-imidazol-1-yl-1-methyl-4-[4-(trifluoromethoxy)phenyl]benzimidazole.

Molecular Properties

Compound Name6-(bromomethyl)-7-imidazol-1-yl-1-methyl-4-[4-(trifluoromethoxy)phenyl]benzimidazole
PubChem CID168825304
Molecular FormulaC19H14BrF3N4O
Molecular Weight451.25 g/mol
Exact Mass450.03
IUPAC Name6-(bromomethyl)-7-imidazol-1-yl-1-methyl-4-[4-(trifluoromethoxy)phenyl]benzimidazole
SMILESCn1cnc2c(-c3ccc(OC(F)(F)F)cc3)cc(CBr)c(-n3ccnc3)c21
InChIInChI=1S/C19H14BrF3N4O/c1-26-11-25-16-15(12-2-4-14(5-3-12)28-19(21,22)23)8-13(9-20)17(18(16)26)27-7-6-24-10-27/h2-8,10-11H,9H2,1H3
InChIKeyJYTJAPNCTPSVFL-UHFFFAOYSA-N
XLogP5.22
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.25
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-(bromomethyl)-7-imidazol-1-yl-1-methyl-4-[4-(trifluoromethoxy)phenyl]benzimidazole?
The IUPAC name of 6-(bromomethyl)-7-imidazol-1-yl-1-methyl-4-[4-(trifluoromethoxy)phenyl]benzimidazole (CID 168825304) is 6-(bromomethyl)-7-imidazol-1-yl-1-methyl-4-[4-(trifluoromethoxy)phenyl]benzimidazole.
What is the SMILES notation for 6-(bromomethyl)-7-imidazol-1-yl-1-methyl-4-[4-(trifluoromethoxy)phenyl]benzimidazole?
The canonical SMILES for 6-(bromomethyl)-7-imidazol-1-yl-1-methyl-4-[4-(trifluoromethoxy)phenyl]benzimidazole is Cn1cnc2c(-c3ccc(OC(F)(F)F)cc3)cc(CBr)c(-n3ccnc3)c21.
What is the InChIKey of 6-(bromomethyl)-7-imidazol-1-yl-1-methyl-4-[4-(trifluoromethoxy)phenyl]benzimidazole?
The InChIKey is JYTJAPNCTPSVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF3N4O/c1-26-11-25-16-15(12-2-4-14(5-3-12)28-19(21,22)23)8-13(9-20)17(18(16)26)27-7-6-24-10-27/h2-8,10-11H,9H2,1H3.
What are the key properties of 6-(bromomethyl)-7-imidazol-1-yl-1-methyl-4-[4-(trifluoromethoxy)phenyl]benzimidazole?
6-(bromomethyl)-7-imidazol-1-yl-1-methyl-4-[4-(trifluoromethoxy)phenyl]benzimidazole has a molecular weight of 451.25 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-7-imidazol-1-yl-1-methyl-4-[4-(trifluoromethoxy)phenyl]benzimidazole is sourced from PubChem (CID 168825304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).