4,7-dinitro-2,6-bis(trifluoromethyl)-1H-benzimidazole

C9H2F6N4O4 — CID 159332947

IUPAC4,7-dinitro-2,6-bis(trifluoromethyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c([N+](=O)[O-])c2[nH]c(C(F)(F)F)nc12
InChIInChI=1S/C9H2F6N4O4/c10-8(11,12)2-1-3(18(20)21)4-5(6(2)19(22)23)17-7(16-4)9(13,14)15/h1H,(H,16,17)
InChIKeySOHVDXNYSYPQRE-UHFFFAOYSA-N
MW344.13 g/mol
LogP3.42
Rot. Bonds2

About 4,7-dinitro-2,6-bis(trifluoromethyl)-1H-benzimidazole

4,7-dinitro-2,6-bis(trifluoromethyl)-1H-benzimidazole (PubChem CID 159332947) has the molecular formula C9H2F6N4O4 and a molecular weight of 344.13 g/mol. Its IUPAC name is 4,7-dinitro-2,6-bis(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name4,7-dinitro-2,6-bis(trifluoromethyl)-1H-benzimidazole
PubChem CID159332947
Molecular FormulaC9H2F6N4O4
Molecular Weight344.13 g/mol
Exact Mass344.00
IUPAC Name4,7-dinitro-2,6-bis(trifluoromethyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c([N+](=O)[O-])c2[nH]c(C(F)(F)F)nc12
InChIInChI=1S/C9H2F6N4O4/c10-8(11,12)2-1-3(18(20)21)4-5(6(2)19(22)23)17-7(16-4)9(13,14)15/h1H,(H,16,17)
InChIKeySOHVDXNYSYPQRE-UHFFFAOYSA-N
XLogP3.42
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.13
LogP ≤ 53.42
H-Bond Donors ≤ 51
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 4,7-dinitro-2,6-bis(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 4,7-dinitro-2,6-bis(trifluoromethyl)-1H-benzimidazole (CID 159332947) is 4,7-dinitro-2,6-bis(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 4,7-dinitro-2,6-bis(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 4,7-dinitro-2,6-bis(trifluoromethyl)-1H-benzimidazole is O=[N+]([O-])c1cc(C(F)(F)F)c([N+](=O)[O-])c2[nH]c(C(F)(F)F)nc12.
What is the InChIKey of 4,7-dinitro-2,6-bis(trifluoromethyl)-1H-benzimidazole?
The InChIKey is SOHVDXNYSYPQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2F6N4O4/c10-8(11,12)2-1-3(18(20)21)4-5(6(2)19(22)23)17-7(16-4)9(13,14)15/h1H,(H,16,17).
What are the key properties of 4,7-dinitro-2,6-bis(trifluoromethyl)-1H-benzimidazole?
4,7-dinitro-2,6-bis(trifluoromethyl)-1H-benzimidazole has a molecular weight of 344.13 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dinitro-2,6-bis(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 159332947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).