5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole

C8H3ClF3N3O2 — CID 135526805

IUPAC5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1cc2[nH]c(C(F)(F)F)nc2cc1Cl
InChIInChI=1S/C8H3ClF3N3O2/c9-3-1-4-5(2-6(3)15(16)17)14-7(13-4)8(10,11)12/h1-2H,(H,13,14)
InChIKeyKNWBYYSQLWZITM-UHFFFAOYSA-N
MW265.58 g/mol
LogP3.14
Rot. Bonds1

About 5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole

5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole (PubChem CID 135526805) has the molecular formula C8H3ClF3N3O2 and a molecular weight of 265.58 g/mol. Its IUPAC name is 5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole
PubChem CID135526805
Molecular FormulaC8H3ClF3N3O2
Molecular Weight265.58 g/mol
Exact Mass264.99
IUPAC Name5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1cc2[nH]c(C(F)(F)F)nc2cc1Cl
InChIInChI=1S/C8H3ClF3N3O2/c9-3-1-4-5(2-6(3)15(16)17)14-7(13-4)8(10,11)12/h1-2H,(H,13,14)
InChIKeyKNWBYYSQLWZITM-UHFFFAOYSA-N
XLogP3.14
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.58
LogP ≤ 53.14
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 5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole (CID 135526805) is 5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole is O=[N+]([O-])c1cc2[nH]c(C(F)(F)F)nc2cc1Cl.
What is the InChIKey of 5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is KNWBYYSQLWZITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3N3O2/c9-3-1-4-5(2-6(3)15(16)17)14-7(13-4)8(10,11)12/h1-2H,(H,13,14).
What are the key properties of 5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole?
5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 265.58 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 135526805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).