4-bromo-2-(fluoromethyl)-6-nitro-1H-benzimidazole

C8H5BrFN3O2 — CID 86687829

IUPAC4-bromo-2-(fluoromethyl)-6-nitro-1H-benzimidazole
SMILESO=[N+]([O-])c1cc(Br)c2nc(CF)[nH]c2c1
InChIInChI=1S/C8H5BrFN3O2/c9-5-1-4(13(14)15)2-6-8(5)12-7(3-10)11-6/h1-2H,3H2,(H,11,12)
InChIKeyZQKMWFJQDQEYAD-UHFFFAOYSA-N
MW274.05 g/mol
LogP2.70
Rot. Bonds2

About 4-bromo-2-(fluoromethyl)-6-nitro-1H-benzimidazole

4-bromo-2-(fluoromethyl)-6-nitro-1H-benzimidazole (PubChem CID 86687829) has the molecular formula C8H5BrFN3O2 and a molecular weight of 274.05 g/mol. Its IUPAC name is 4-bromo-2-(fluoromethyl)-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name4-bromo-2-(fluoromethyl)-6-nitro-1H-benzimidazole
PubChem CID86687829
Molecular FormulaC8H5BrFN3O2
Molecular Weight274.05 g/mol
Exact Mass272.95
IUPAC Name4-bromo-2-(fluoromethyl)-6-nitro-1H-benzimidazole
SMILESO=[N+]([O-])c1cc(Br)c2nc(CF)[nH]c2c1
InChIInChI=1S/C8H5BrFN3O2/c9-5-1-4(13(14)15)2-6-8(5)12-7(3-10)11-6/h1-2H,3H2,(H,11,12)
InChIKeyZQKMWFJQDQEYAD-UHFFFAOYSA-N
XLogP2.70
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.05
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(methoxymethyl)-6-nitro-1H-benzimidazole-4-carboxylate
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4,6-dibromo-2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-benzimidazole
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CID 10756937
[6-nitro-2-(trifluoromethyl)-1H-benzimidazol-4-yl]methanol
CID 121232279
2-(iodomethyl)-6-nitro-1H-benzimidazole
CID 119085279
8-bromo-6-nitro-3H-quinazolin-4-one
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(6-nitro-1H-benzimidazol-2-yl)methanamine
CID 30159791
CID 145237934
CID 145237934
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CID 66867816

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(fluoromethyl)-6-nitro-1H-benzimidazole?
The IUPAC name of 4-bromo-2-(fluoromethyl)-6-nitro-1H-benzimidazole (CID 86687829) is 4-bromo-2-(fluoromethyl)-6-nitro-1H-benzimidazole.
What is the SMILES notation for 4-bromo-2-(fluoromethyl)-6-nitro-1H-benzimidazole?
The canonical SMILES for 4-bromo-2-(fluoromethyl)-6-nitro-1H-benzimidazole is O=[N+]([O-])c1cc(Br)c2nc(CF)[nH]c2c1.
What is the InChIKey of 4-bromo-2-(fluoromethyl)-6-nitro-1H-benzimidazole?
The InChIKey is ZQKMWFJQDQEYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFN3O2/c9-5-1-4(13(14)15)2-6-8(5)12-7(3-10)11-6/h1-2H,3H2,(H,11,12).
What are the key properties of 4-bromo-2-(fluoromethyl)-6-nitro-1H-benzimidazole?
4-bromo-2-(fluoromethyl)-6-nitro-1H-benzimidazole has a molecular weight of 274.05 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(fluoromethyl)-6-nitro-1H-benzimidazole is sourced from PubChem (CID 86687829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).