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

C8H3ClF3N3O2 — CID 135481888

IUPAC7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(Cl)c2[nH]c(C(F)(F)F)nc12
InChIInChI=1S/C8H3ClF3N3O2/c9-3-1-2-4(15(16)17)6-5(3)13-7(14-6)8(10,11)12/h1-2H,(H,13,14)
InChIKeyQBKPGCHGJXTPPQ-UHFFFAOYSA-N
MW265.58 g/mol
LogP3.14
Rot. Bonds1

About 7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole

7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole (PubChem CID 135481888) has the molecular formula C8H3ClF3N3O2 and a molecular weight of 265.58 g/mol. Its IUPAC name is 7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole
PubChem CID135481888
Molecular FormulaC8H3ClF3N3O2
Molecular Weight265.58 g/mol
Exact Mass264.99
IUPAC Name7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(Cl)c2[nH]c(C(F)(F)F)nc12
InChIInChI=1S/C8H3ClF3N3O2/c9-3-1-2-4(15(16)17)6-5(3)13-7(14-6)8(10,11)12/h1-2H,(H,13,14)
InChIKeyQBKPGCHGJXTPPQ-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 7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole (CID 135481888) is 7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole is O=[N+]([O-])c1ccc(Cl)c2[nH]c(C(F)(F)F)nc12.
What is the InChIKey of 7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is QBKPGCHGJXTPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3N3O2/c9-3-1-2-4(15(16)17)6-5(3)13-7(14-6)8(10,11)12/h1-2H,(H,13,14).
What are the key properties of 7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole?
7-chloro-4-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 7-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 135481888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).