7-hex-1-en-3-yloxy-4,6-dinitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole

C15H13F5N4O5 — CID 71400974

IUPAC7-hex-1-en-3-yloxy-4,6-dinitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole
SMILESC=CC(CCC)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])c2nc(C(F)(F)C(F)(F)F)[nH]c12
InChIInChI=1S/C15H13F5N4O5/c1-3-5-7(4-2)29-12-9(24(27)28)6-8(23(25)26)10-11(12)22-13(21-10)14(16,17)15(18,19)20/h4,6-7H,2-3,5H2,1H3,(H,21,22)
InChIKeyBMVMDLCALYUBQA-UHFFFAOYSA-N
MW424.28 g/mol
LogP4.77
Rot. Bonds8

About 7-hex-1-en-3-yloxy-4,6-dinitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole

7-hex-1-en-3-yloxy-4,6-dinitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole (PubChem CID 71400974) has the molecular formula C15H13F5N4O5 and a molecular weight of 424.28 g/mol. Its IUPAC name is 7-hex-1-en-3-yloxy-4,6-dinitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole.

Molecular Properties

Compound Name7-hex-1-en-3-yloxy-4,6-dinitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole
PubChem CID71400974
Molecular FormulaC15H13F5N4O5
Molecular Weight424.28 g/mol
Exact Mass424.08
IUPAC Name7-hex-1-en-3-yloxy-4,6-dinitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole
SMILESC=CC(CCC)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])c2nc(C(F)(F)C(F)(F)F)[nH]c12
InChIInChI=1S/C15H13F5N4O5/c1-3-5-7(4-2)29-12-9(24(27)28)6-8(23(25)26)10-11(12)22-13(21-10)14(16,17)15(18,19)20/h4,6-7H,2-3,5H2,1H3,(H,21,22)
InChIKeyBMVMDLCALYUBQA-UHFFFAOYSA-N
XLogP4.77
TPSA124.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 7-hex-1-en-3-yloxy-4,6-dinitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole?
The IUPAC name of 7-hex-1-en-3-yloxy-4,6-dinitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole (CID 71400974) is 7-hex-1-en-3-yloxy-4,6-dinitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole.
What is the SMILES notation for 7-hex-1-en-3-yloxy-4,6-dinitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole?
The canonical SMILES for 7-hex-1-en-3-yloxy-4,6-dinitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole is C=CC(CCC)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])c2nc(C(F)(F)C(F)(F)F)[nH]c12.
What is the InChIKey of 7-hex-1-en-3-yloxy-4,6-dinitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole?
The InChIKey is BMVMDLCALYUBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F5N4O5/c1-3-5-7(4-2)29-12-9(24(27)28)6-8(23(25)26)10-11(12)22-13(21-10)14(16,17)15(18,19)20/h4,6-7H,2-3,5H2,1H3,(H,21,22).
What are the key properties of 7-hex-1-en-3-yloxy-4,6-dinitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole?
7-hex-1-en-3-yloxy-4,6-dinitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole has a molecular weight of 424.28 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hex-1-en-3-yloxy-4,6-dinitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole is sourced from PubChem (CID 71400974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).