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

C15H10F3N3O3 — CID 10871431

IUPAC2-(4-methoxyphenyl)-4-nitro-6-(trifluoromethyl)-1H-benzimidazole
SMILESCOc1ccc(-c2nc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[nH]2)cc1
InChIInChI=1S/C15H10F3N3O3/c1-24-10-4-2-8(3-5-10)14-19-11-6-9(15(16,17)18)7-12(21(22)23)13(11)20-14/h2-7H,1H3,(H,19,20)
InChIKeyNPRKHUKJVSJBSV-UHFFFAOYSA-N
MW337.26 g/mol
LogP4.17
Rot. Bonds3

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

2-(4-methoxyphenyl)-4-nitro-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 10871431) has the molecular formula C15H10F3N3O3 and a molecular weight of 337.26 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-nitro-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-nitro-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID10871431
Molecular FormulaC15H10F3N3O3
Molecular Weight337.26 g/mol
Exact Mass337.07
IUPAC Name2-(4-methoxyphenyl)-4-nitro-6-(trifluoromethyl)-1H-benzimidazole
SMILESCOc1ccc(-c2nc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[nH]2)cc1
InChIInChI=1S/C15H10F3N3O3/c1-24-10-4-2-8(3-5-10)14-19-11-6-9(15(16,17)18)7-12(21(22)23)13(11)20-14/h2-7H,1H3,(H,19,20)
InChIKeyNPRKHUKJVSJBSV-UHFFFAOYSA-N
XLogP4.17
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyphenyl)-4-nitro-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-(4-methoxyphenyl)-4-nitro-6-(trifluoromethyl)-1H-benzimidazole (CID 10871431) is 2-(4-methoxyphenyl)-4-nitro-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-nitro-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-(4-methoxyphenyl)-4-nitro-6-(trifluoromethyl)-1H-benzimidazole is COc1ccc(-c2nc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[nH]2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-nitro-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is NPRKHUKJVSJBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O3/c1-24-10-4-2-8(3-5-10)14-19-11-6-9(15(16,17)18)7-12(21(22)23)13(11)20-14/h2-7H,1H3,(H,19,20).
What are the key properties of 2-(4-methoxyphenyl)-4-nitro-6-(trifluoromethyl)-1H-benzimidazole?
2-(4-methoxyphenyl)-4-nitro-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 337.26 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-nitro-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 10871431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).