2-(4-chlorophenyl)-6-nitro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzimidazole

C21H13ClF3N3O3 — CID 2764980

IUPAC2-(4-chlorophenyl)-6-nitro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)n(OCc3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C21H13ClF3N3O3/c22-16-6-4-14(5-7-16)20-26-18-9-8-17(28(29)30)11-19(18)27(20)31-12-13-2-1-3-15(10-13)21(23,24)25/h1-11H,12H2
InChIKeySDPNIWIAVMOVLT-UHFFFAOYSA-N
MW447.80 g/mol
LogP5.91
Rot. Bonds5

About 2-(4-chlorophenyl)-6-nitro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzimidazole

2-(4-chlorophenyl)-6-nitro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzimidazole (PubChem CID 2764980) has the molecular formula C21H13ClF3N3O3 and a molecular weight of 447.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-nitro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzimidazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-nitro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzimidazole
PubChem CID2764980
Molecular FormulaC21H13ClF3N3O3
Molecular Weight447.80 g/mol
Exact Mass447.06
IUPAC Name2-(4-chlorophenyl)-6-nitro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)n(OCc3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C21H13ClF3N3O3/c22-16-6-4-14(5-7-16)20-26-18-9-8-17(28(29)30)11-19(18)27(20)31-12-13-2-1-3-15(10-13)21(23,24)25/h1-11H,12H2
InChIKeySDPNIWIAVMOVLT-UHFFFAOYSA-N
XLogP5.91
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.80
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(4-chlorophenyl)-6-nitro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzimidazole?
The IUPAC name of 2-(4-chlorophenyl)-6-nitro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzimidazole (CID 2764980) is 2-(4-chlorophenyl)-6-nitro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzimidazole.
What is the SMILES notation for 2-(4-chlorophenyl)-6-nitro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzimidazole?
The canonical SMILES for 2-(4-chlorophenyl)-6-nitro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzimidazole is O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)n(OCc3cccc(C(F)(F)F)c3)c2c1.
What is the InChIKey of 2-(4-chlorophenyl)-6-nitro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzimidazole?
The InChIKey is SDPNIWIAVMOVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N3O3/c22-16-6-4-14(5-7-16)20-26-18-9-8-17(28(29)30)11-19(18)27(20)31-12-13-2-1-3-15(10-13)21(23,24)25/h1-11H,12H2.
What are the key properties of 2-(4-chlorophenyl)-6-nitro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzimidazole?
2-(4-chlorophenyl)-6-nitro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzimidazole has a molecular weight of 447.80 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-nitro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzimidazole is sourced from PubChem (CID 2764980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).