6-nitro-2-[2,3,5,6-tetrafluoro-4-(4-nitrophenoxy)phenyl]-1H-benzimidazole

C19H8F4N4O5 — CID 166491815

IUPAC6-nitro-2-[2,3,5,6-tetrafluoro-4-(4-nitrophenoxy)phenyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(Oc2c(F)c(F)c(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)c(F)c2F)cc1
InChIInChI=1S/C19H8F4N4O5/c20-14-13(19-24-11-6-3-9(27(30)31)7-12(11)25-19)15(21)17(23)18(16(14)22)32-10-4-1-8(2-5-10)26(28)29/h1-7H,(H,24,25)
InChIKeyHVDITPPURJQJQA-UHFFFAOYSA-N
MW448.29 g/mol
LogP5.39
Rot. Bonds5

About 6-nitro-2-[2,3,5,6-tetrafluoro-4-(4-nitrophenoxy)phenyl]-1H-benzimidazole

6-nitro-2-[2,3,5,6-tetrafluoro-4-(4-nitrophenoxy)phenyl]-1H-benzimidazole (PubChem CID 166491815) has the molecular formula C19H8F4N4O5 and a molecular weight of 448.29 g/mol. Its IUPAC name is 6-nitro-2-[2,3,5,6-tetrafluoro-4-(4-nitrophenoxy)phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-nitro-2-[2,3,5,6-tetrafluoro-4-(4-nitrophenoxy)phenyl]-1H-benzimidazole
PubChem CID166491815
Molecular FormulaC19H8F4N4O5
Molecular Weight448.29 g/mol
Exact Mass448.04
IUPAC Name6-nitro-2-[2,3,5,6-tetrafluoro-4-(4-nitrophenoxy)phenyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(Oc2c(F)c(F)c(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)c(F)c2F)cc1
InChIInChI=1S/C19H8F4N4O5/c20-14-13(19-24-11-6-3-9(27(30)31)7-12(11)25-19)15(21)17(23)18(16(14)22)32-10-4-1-8(2-5-10)26(28)29/h1-7H,(H,24,25)
InChIKeyHVDITPPURJQJQA-UHFFFAOYSA-N
XLogP5.39
TPSA124.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.29
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]phenyl]-3H-benzimidazol-5-amine
CID 142158117
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
CID 10563883
2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110539368
2-(2,5-dimethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110538644
2-[2-(difluoromethyl)-5-fluorophenyl]-6-nitro-1H-benzimidazole
CID 162360652
2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole
CID 132847259
2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole
CID 136929754
2-(1,2-dimethylindol-3-yl)-6-nitro-1H-benzimidazole
CID 110538288
2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole
CID 151890532
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
2-(2-bromophenyl)-6-nitro-1H-benzimidazole
CID 43829002
6-nitro-2-[3-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]-1H-benzimidazole
CID 56935506

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-[2,3,5,6-tetrafluoro-4-(4-nitrophenoxy)phenyl]-1H-benzimidazole?
The IUPAC name of 6-nitro-2-[2,3,5,6-tetrafluoro-4-(4-nitrophenoxy)phenyl]-1H-benzimidazole (CID 166491815) is 6-nitro-2-[2,3,5,6-tetrafluoro-4-(4-nitrophenoxy)phenyl]-1H-benzimidazole.
What is the SMILES notation for 6-nitro-2-[2,3,5,6-tetrafluoro-4-(4-nitrophenoxy)phenyl]-1H-benzimidazole?
The canonical SMILES for 6-nitro-2-[2,3,5,6-tetrafluoro-4-(4-nitrophenoxy)phenyl]-1H-benzimidazole is O=[N+]([O-])c1ccc(Oc2c(F)c(F)c(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)c(F)c2F)cc1.
What is the InChIKey of 6-nitro-2-[2,3,5,6-tetrafluoro-4-(4-nitrophenoxy)phenyl]-1H-benzimidazole?
The InChIKey is HVDITPPURJQJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F4N4O5/c20-14-13(19-24-11-6-3-9(27(30)31)7-12(11)25-19)15(21)17(23)18(16(14)22)32-10-4-1-8(2-5-10)26(28)29/h1-7H,(H,24,25).
What are the key properties of 6-nitro-2-[2,3,5,6-tetrafluoro-4-(4-nitrophenoxy)phenyl]-1H-benzimidazole?
6-nitro-2-[2,3,5,6-tetrafluoro-4-(4-nitrophenoxy)phenyl]-1H-benzimidazole has a molecular weight of 448.29 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[2,3,5,6-tetrafluoro-4-(4-nitrophenoxy)phenyl]-1H-benzimidazole is sourced from PubChem (CID 166491815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).