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

C8H3ClF3N3O2 — CID 20213

IUPAC4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1cc(Cl)c2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C8H3ClF3N3O2/c9-4-1-3(15(16)17)2-5-6(4)14-7(13-5)8(10,11)12/h1-2H,(H,13,14)
InChIKeyHNDQGIJHWSTKDW-UHFFFAOYSA-N
MW265.58 g/mol
LogP3.14
Rot. Bonds1

About 4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole

4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole (PubChem CID 20213) has the molecular formula C8H3ClF3N3O2 and a molecular weight of 265.58 g/mol. Its IUPAC name is 4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole
PubChem CID20213
Molecular FormulaC8H3ClF3N3O2
Molecular Weight265.58 g/mol
Exact Mass264.99
IUPAC Name4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1cc(Cl)c2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C8H3ClF3N3O2/c9-4-1-3(15(16)17)2-5-6(4)14-7(13-5)8(10,11)12/h1-2H,(H,13,14)
InChIKeyHNDQGIJHWSTKDW-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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Related Compounds

2-Methyl-5-nitrobenzimidazole
CID 74524
6-Nitro-2-(trifluoromethyl)-1H-benzimidazole
CID 67595
2-Guanidino-5-nitrobenzimidazole
CID 3246448
6-Chloro-2-(trifluoromethyl)-1H-benzimidazole
CID 12607
Benzimidazole, 4,6-dichloro-2-(trifluoromethyl)-
CID 20211
2-Amino-5-nitrobenzimidazole
CID 5220052
2-chloro-5-nitro-1H-1,3-benzodiazole
CID 516032
5,6-Dinitro-2-(trifluoromethyl)-1H-benzimidazole
CID 16858
2-Chloromethyl-6-nitro-1H-benzoimidazole
CID 345166
2-(4-Chlorophenyl)-5-nitrobenzimidazole
CID 376353
2-Propyl-5-nitrobenzoimidazole
CID 838516
2-Tert-butyl-5-nitro-1h-benzimidazole
CID 282499

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole (CID 20213) is 4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole is O=[N+]([O-])c1cc(Cl)c2nc(C(F)(F)F)[nH]c2c1.
What is the InChIKey of 4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is HNDQGIJHWSTKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3N3O2/c9-4-1-3(15(16)17)2-5-6(4)14-7(13-5)8(10,11)12/h1-2H,(H,13,14).
What are the key properties of 4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole?
4-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 4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 20213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).