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

C9H7BrF2N2 — CID 131092157

IUPAC4-(bromomethyl)-5-(difluoromethyl)-1H-benzimidazole
SMILESFC(F)c1ccc2[nH]cnc2c1CBr
InChIInChI=1S/C9H7BrF2N2/c10-3-6-5(9(11)12)1-2-7-8(6)14-4-13-7/h1-2,4,9H,3H2,(H,13,14)
InChIKeyZMBXIFYSXLXFNH-UHFFFAOYSA-N
MW261.07 g/mol
LogP3.40
Rot. Bonds2

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

4-(bromomethyl)-5-(difluoromethyl)-1H-benzimidazole (PubChem CID 131092157) has the molecular formula C9H7BrF2N2 and a molecular weight of 261.07 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(difluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-(difluoromethyl)-1H-benzimidazole
PubChem CID131092157
Molecular FormulaC9H7BrF2N2
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Name4-(bromomethyl)-5-(difluoromethyl)-1H-benzimidazole
SMILESFC(F)c1ccc2[nH]cnc2c1CBr
InChIInChI=1S/C9H7BrF2N2/c10-3-6-5(9(11)12)1-2-7-8(6)14-4-13-7/h1-2,4,9H,3H2,(H,13,14)
InChIKeyZMBXIFYSXLXFNH-UHFFFAOYSA-N
XLogP3.40
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 53.40
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 4-(bromomethyl)-5-(difluoromethyl)-1H-benzimidazole?
The IUPAC name of 4-(bromomethyl)-5-(difluoromethyl)-1H-benzimidazole (CID 131092157) is 4-(bromomethyl)-5-(difluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 4-(bromomethyl)-5-(difluoromethyl)-1H-benzimidazole?
The canonical SMILES for 4-(bromomethyl)-5-(difluoromethyl)-1H-benzimidazole is FC(F)c1ccc2[nH]cnc2c1CBr.
What is the InChIKey of 4-(bromomethyl)-5-(difluoromethyl)-1H-benzimidazole?
The InChIKey is ZMBXIFYSXLXFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2N2/c10-3-6-5(9(11)12)1-2-7-8(6)14-4-13-7/h1-2,4,9H,3H2,(H,13,14).
What are the key properties of 4-(bromomethyl)-5-(difluoromethyl)-1H-benzimidazole?
4-(bromomethyl)-5-(difluoromethyl)-1H-benzimidazole has a molecular weight of 261.07 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-(difluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 131092157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).