4-bromo-2-(trichloromethyl)-6-(trifluoromethyl)-1H-benzimidazole

C9H3BrCl3F3N2 — CID 10177929

IUPAC4-bromo-2-(trichloromethyl)-6-(trifluoromethyl)-1H-benzimidazole
SMILESFC(F)(F)c1cc(Br)c2nc(C(Cl)(Cl)Cl)[nH]c2c1
InChIInChI=1S/C9H3BrCl3F3N2/c10-4-1-3(9(14,15)16)2-5-6(4)18-7(17-5)8(11,12)13/h1-2H,(H,17,18)
InChIKeyPAAAGHXQNARFLA-UHFFFAOYSA-N
MW382.39 g/mol
LogP5.17
Rot. Bonds

About 4-bromo-2-(trichloromethyl)-6-(trifluoromethyl)-1H-benzimidazole

4-bromo-2-(trichloromethyl)-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 10177929) has the molecular formula C9H3BrCl3F3N2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 4-bromo-2-(trichloromethyl)-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name4-bromo-2-(trichloromethyl)-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID10177929
Molecular FormulaC9H3BrCl3F3N2
Molecular Weight382.39 g/mol
Exact Mass379.85
IUPAC Name4-bromo-2-(trichloromethyl)-6-(trifluoromethyl)-1H-benzimidazole
SMILESFC(F)(F)c1cc(Br)c2nc(C(Cl)(Cl)Cl)[nH]c2c1
InChIInChI=1S/C9H3BrCl3F3N2/c10-4-1-3(9(14,15)16)2-5-6(4)18-7(17-5)8(11,12)13/h1-2H,(H,17,18)
InChIKeyPAAAGHXQNARFLA-UHFFFAOYSA-N
XLogP5.17
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.39
LogP ≤ 55.17
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-bromo-2-(trichloromethyl)-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 4-bromo-2-(trichloromethyl)-6-(trifluoromethyl)-1H-benzimidazole (CID 10177929) is 4-bromo-2-(trichloromethyl)-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 4-bromo-2-(trichloromethyl)-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 4-bromo-2-(trichloromethyl)-6-(trifluoromethyl)-1H-benzimidazole is FC(F)(F)c1cc(Br)c2nc(C(Cl)(Cl)Cl)[nH]c2c1.
What is the InChIKey of 4-bromo-2-(trichloromethyl)-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is PAAAGHXQNARFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrCl3F3N2/c10-4-1-3(9(14,15)16)2-5-6(4)18-7(17-5)8(11,12)13/h1-2H,(H,17,18).
What are the key properties of 4-bromo-2-(trichloromethyl)-6-(trifluoromethyl)-1H-benzimidazole?
4-bromo-2-(trichloromethyl)-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 382.39 g/mol, XLogP of 5.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(trichloromethyl)-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 10177929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).