4,5-dichloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole

C8H2Cl2F3N3O2 — CID 23095

IUPAC4,5-dichloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1cc2[nH]c(C(F)(F)F)nc2c(Cl)c1Cl
InChIInChI=1S/C8H2Cl2F3N3O2/c9-4-3(16(17)18)1-2-6(5(4)10)15-7(14-2)8(11,12)13/h1H,(H,14,15)
InChIKeyTZMZZAAWGRCWAY-UHFFFAOYSA-N
MW300.02 g/mol
LogP3.80
Rot. Bonds1

About 4,5-dichloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole

4,5-dichloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole (PubChem CID 23095) has the molecular formula C8H2Cl2F3N3O2 and a molecular weight of 300.02 g/mol. Its IUPAC name is 4,5-dichloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name4,5-dichloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole
PubChem CID23095
Molecular FormulaC8H2Cl2F3N3O2
Molecular Weight300.02 g/mol
Exact Mass298.95
IUPAC Name4,5-dichloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1cc2[nH]c(C(F)(F)F)nc2c(Cl)c1Cl
InChIInChI=1S/C8H2Cl2F3N3O2/c9-4-3(16(17)18)1-2-6(5(4)10)15-7(14-2)8(11,12)13/h1H,(H,14,15)
InChIKeyTZMZZAAWGRCWAY-UHFFFAOYSA-N
XLogP3.80
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.02
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 4,5-dichloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole (CID 23095) is 4,5-dichloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 4,5-dichloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 4,5-dichloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole is O=[N+]([O-])c1cc2[nH]c(C(F)(F)F)nc2c(Cl)c1Cl.
What is the InChIKey of 4,5-dichloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is TZMZZAAWGRCWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl2F3N3O2/c9-4-3(16(17)18)1-2-6(5(4)10)15-7(14-2)8(11,12)13/h1H,(H,14,15).
What are the key properties of 4,5-dichloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole?
4,5-dichloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 300.02 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 23095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).