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

C13H13F3N4O4 — CID 135677576

IUPAC4,6-dinitro-7-pentyl-2-(trifluoromethyl)-1H-benzimidazole
SMILESCCCCCc1c([N+](=O)[O-])cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c12
InChIInChI=1S/C13H13F3N4O4/c1-2-3-4-5-7-8(19(21)22)6-9(20(23)24)11-10(7)17-12(18-11)13(14,15)16/h6H,2-5H2,1H3,(H,17,18)
InChIKeyTXAFERKWKIIULG-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.13
Rot. Bonds6

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

4,6-dinitro-7-pentyl-2-(trifluoromethyl)-1H-benzimidazole (PubChem CID 135677576) has the molecular formula C13H13F3N4O4 and a molecular weight of 346.27 g/mol. Its IUPAC name is 4,6-dinitro-7-pentyl-2-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name4,6-dinitro-7-pentyl-2-(trifluoromethyl)-1H-benzimidazole
PubChem CID135677576
Molecular FormulaC13H13F3N4O4
Molecular Weight346.27 g/mol
Exact Mass346.09
IUPAC Name4,6-dinitro-7-pentyl-2-(trifluoromethyl)-1H-benzimidazole
SMILESCCCCCc1c([N+](=O)[O-])cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c12
InChIInChI=1S/C13H13F3N4O4/c1-2-3-4-5-7-8(19(21)22)6-9(20(23)24)11-10(7)17-12(18-11)13(14,15)16/h6H,2-5H2,1H3,(H,17,18)
InChIKeyTXAFERKWKIIULG-UHFFFAOYSA-N
XLogP4.13
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4,6-dinitro-7-pentyl-2-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 4,6-dinitro-7-pentyl-2-(trifluoromethyl)-1H-benzimidazole (CID 135677576) is 4,6-dinitro-7-pentyl-2-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 4,6-dinitro-7-pentyl-2-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 4,6-dinitro-7-pentyl-2-(trifluoromethyl)-1H-benzimidazole is CCCCCc1c([N+](=O)[O-])cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c12.
What is the InChIKey of 4,6-dinitro-7-pentyl-2-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is TXAFERKWKIIULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O4/c1-2-3-4-5-7-8(19(21)22)6-9(20(23)24)11-10(7)17-12(18-11)13(14,15)16/h6H,2-5H2,1H3,(H,17,18).
What are the key properties of 4,6-dinitro-7-pentyl-2-(trifluoromethyl)-1H-benzimidazole?
4,6-dinitro-7-pentyl-2-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 346.27 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dinitro-7-pentyl-2-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 135677576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).