6-nitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole

C9H4F5N3O2 — CID 52991962

IUPAC6-nitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(C(F)(F)C(F)(F)F)[nH]c2c1
InChIInChI=1S/C9H4F5N3O2/c10-8(11,9(12,13)14)7-15-5-2-1-4(17(18)19)3-6(5)16-7/h1-3H,(H,15,16)
InChIKeyJEOWEMPCQGMUDQ-UHFFFAOYSA-N
MW281.14 g/mol
LogP3.13
Rot. Bonds2

About 6-nitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole

6-nitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole (PubChem CID 52991962) has the molecular formula C9H4F5N3O2 and a molecular weight of 281.14 g/mol. Its IUPAC name is 6-nitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-nitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole
PubChem CID52991962
Molecular FormulaC9H4F5N3O2
Molecular Weight281.14 g/mol
Exact Mass281.02
IUPAC Name6-nitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(C(F)(F)C(F)(F)F)[nH]c2c1
InChIInChI=1S/C9H4F5N3O2/c10-8(11,9(12,13)14)7-15-5-2-1-4(17(18)19)3-6(5)16-7/h1-3H,(H,15,16)
InChIKeyJEOWEMPCQGMUDQ-UHFFFAOYSA-N
XLogP3.13
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.14
LogP ≤ 53.13
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole?
The IUPAC name of 6-nitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole (CID 52991962) is 6-nitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole.
What is the SMILES notation for 6-nitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole?
The canonical SMILES for 6-nitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole is O=[N+]([O-])c1ccc2nc(C(F)(F)C(F)(F)F)[nH]c2c1.
What is the InChIKey of 6-nitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole?
The InChIKey is JEOWEMPCQGMUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F5N3O2/c10-8(11,9(12,13)14)7-15-5-2-1-4(17(18)19)3-6(5)16-7/h1-3H,(H,15,16).
What are the key properties of 6-nitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole?
6-nitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole has a molecular weight of 281.14 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole is sourced from PubChem (CID 52991962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).