4-(bromomethyl)-5-(trifluoromethylsulfanyl)-1H-benzimidazole

C9H6BrF3N2S — CID 131305166

IUPAC4-(bromomethyl)-5-(trifluoromethylsulfanyl)-1H-benzimidazole
SMILESFC(F)(F)Sc1ccc2[nH]cnc2c1CBr
InChIInChI=1S/C9H6BrF3N2S/c10-3-5-7(16-9(11,12)13)2-1-6-8(5)15-4-14-6/h1-2,4H,3H2,(H,14,15)
InChIKeyTUXQCXOTHDFPDZ-UHFFFAOYSA-N
MW311.13 g/mol
LogP4.07
Rot. Bonds2

About 4-(bromomethyl)-5-(trifluoromethylsulfanyl)-1H-benzimidazole

4-(bromomethyl)-5-(trifluoromethylsulfanyl)-1H-benzimidazole (PubChem CID 131305166) has the molecular formula C9H6BrF3N2S and a molecular weight of 311.13 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(trifluoromethylsulfanyl)-1H-benzimidazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-(trifluoromethylsulfanyl)-1H-benzimidazole
PubChem CID131305166
Molecular FormulaC9H6BrF3N2S
Molecular Weight311.13 g/mol
Exact Mass309.94
IUPAC Name4-(bromomethyl)-5-(trifluoromethylsulfanyl)-1H-benzimidazole
SMILESFC(F)(F)Sc1ccc2[nH]cnc2c1CBr
InChIInChI=1S/C9H6BrF3N2S/c10-3-5-7(16-9(11,12)13)2-1-6-8(5)15-4-14-6/h1-2,4H,3H2,(H,14,15)
InChIKeyTUXQCXOTHDFPDZ-UHFFFAOYSA-N
XLogP4.07
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 54.07
H-Bond Donors ≤ 51
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)-5-(trifluoromethylsulfanyl)-1H-benzimidazole?
The IUPAC name of 4-(bromomethyl)-5-(trifluoromethylsulfanyl)-1H-benzimidazole (CID 131305166) is 4-(bromomethyl)-5-(trifluoromethylsulfanyl)-1H-benzimidazole.
What is the SMILES notation for 4-(bromomethyl)-5-(trifluoromethylsulfanyl)-1H-benzimidazole?
The canonical SMILES for 4-(bromomethyl)-5-(trifluoromethylsulfanyl)-1H-benzimidazole is FC(F)(F)Sc1ccc2[nH]cnc2c1CBr.
What is the InChIKey of 4-(bromomethyl)-5-(trifluoromethylsulfanyl)-1H-benzimidazole?
The InChIKey is TUXQCXOTHDFPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2S/c10-3-5-7(16-9(11,12)13)2-1-6-8(5)15-4-14-6/h1-2,4H,3H2,(H,14,15).
What are the key properties of 4-(bromomethyl)-5-(trifluoromethylsulfanyl)-1H-benzimidazole?
4-(bromomethyl)-5-(trifluoromethylsulfanyl)-1H-benzimidazole has a molecular weight of 311.13 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-(trifluoromethylsulfanyl)-1H-benzimidazole is sourced from PubChem (CID 131305166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).