2-(4-nitrophenyl)-6-(trifluoromethyl)-1H-benzimidazole

C14H8F3N3O2 — CID 22387245

IUPAC2-(4-nitrophenyl)-6-(trifluoromethyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1
InChIInChI=1S/C14H8F3N3O2/c15-14(16,17)9-3-6-11-12(7-9)19-13(18-11)8-1-4-10(5-2-8)20(21)22/h1-7H,(H,18,19)
InChIKeyPWSFZFIGZXVJBH-UHFFFAOYSA-N
MW307.23 g/mol
LogP4.16
Rot. Bonds2

About 2-(4-nitrophenyl)-6-(trifluoromethyl)-1H-benzimidazole

2-(4-nitrophenyl)-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 22387245) has the molecular formula C14H8F3N3O2 and a molecular weight of 307.23 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-nitrophenyl)-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID22387245
Molecular FormulaC14H8F3N3O2
Molecular Weight307.23 g/mol
Exact Mass307.06
IUPAC Name2-(4-nitrophenyl)-6-(trifluoromethyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1
InChIInChI=1S/C14H8F3N3O2/c15-14(16,17)9-3-6-11-12(7-9)19-13(18-11)8-1-4-10(5-2-8)20(21)22/h1-7H,(H,18,19)
InChIKeyPWSFZFIGZXVJBH-UHFFFAOYSA-N
XLogP4.16
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 54.16
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 2-(4-nitrophenyl)-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-(4-nitrophenyl)-6-(trifluoromethyl)-1H-benzimidazole (CID 22387245) is 2-(4-nitrophenyl)-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-(4-nitrophenyl)-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-(4-nitrophenyl)-6-(trifluoromethyl)-1H-benzimidazole is O=[N+]([O-])c1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is PWSFZFIGZXVJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O2/c15-14(16,17)9-3-6-11-12(7-9)19-13(18-11)8-1-4-10(5-2-8)20(21)22/h1-7H,(H,18,19).
What are the key properties of 2-(4-nitrophenyl)-6-(trifluoromethyl)-1H-benzimidazole?
2-(4-nitrophenyl)-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 307.23 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 22387245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).