1-(2,6-difluoro-4-nitrophenyl)benzimidazole

C13H7F2N3O2 — CID 103828373

IUPAC1-(2,6-difluoro-4-nitrophenyl)benzimidazole
SMILESO=[N+]([O-])c1cc(F)c(-n2cnc3ccccc32)c(F)c1
InChIInChI=1S/C13H7F2N3O2/c14-9-5-8(18(19)20)6-10(15)13(9)17-7-16-11-3-1-2-4-12(11)17/h1-7H
InChIKeyCVUKAYWBLXCLMM-UHFFFAOYSA-N
MW275.21 g/mol
LogP3.21
Rot. Bonds2

About 1-(2,6-difluoro-4-nitrophenyl)benzimidazole

1-(2,6-difluoro-4-nitrophenyl)benzimidazole (PubChem CID 103828373) has the molecular formula C13H7F2N3O2 and a molecular weight of 275.21 g/mol. Its IUPAC name is 1-(2,6-difluoro-4-nitrophenyl)benzimidazole.

Molecular Properties

Compound Name1-(2,6-difluoro-4-nitrophenyl)benzimidazole
PubChem CID103828373
Molecular FormulaC13H7F2N3O2
Molecular Weight275.21 g/mol
Exact Mass275.05
IUPAC Name1-(2,6-difluoro-4-nitrophenyl)benzimidazole
SMILESO=[N+]([O-])c1cc(F)c(-n2cnc3ccccc32)c(F)c1
InChIInChI=1S/C13H7F2N3O2/c14-9-5-8(18(19)20)6-10(15)13(9)17-7-16-11-3-1-2-4-12(11)17/h1-7H
InChIKeyCVUKAYWBLXCLMM-UHFFFAOYSA-N
XLogP3.21
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

3-(benzimidazol-1-yl)-N-ethyl-5-nitroaniline
CID 80841729
benzimidazol-1-amine;2,4,6-trinitrophenol
CID 71346533
5-(benzimidazol-1-yl)-2-nitroaniline
CID 10354943
N-[4-(benzimidazol-1-yl)phenyl]-3-nitrobenzamide
CID 46642196
6-(benzimidazol-1-yl)-5-nitropyridine-3-carbonitrile
CID 103473415
1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole
CID 22534110
1-(3-ethoxy-4-nitrophenyl)benzimidazole
CID 115885942
1-(2,4-dinitrophenyl)sulfanylbenzimidazole
CID 86169122
2-(benzimidazol-1-yl)-4-(2-nitrophenyl)-1,3-thiazole
CID 67557208
(4-nitrophenyl) benzimidazole-1-carboxylate
CID 139898863
2-(benzimidazol-1-yl)-6-fluorobenzoic acid
CID 79512434
4-(5-nitrobenzimidazol-1-yl)aniline
CID 827644

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-4-nitrophenyl)benzimidazole?
The IUPAC name of 1-(2,6-difluoro-4-nitrophenyl)benzimidazole (CID 103828373) is 1-(2,6-difluoro-4-nitrophenyl)benzimidazole.
What is the SMILES notation for 1-(2,6-difluoro-4-nitrophenyl)benzimidazole?
The canonical SMILES for 1-(2,6-difluoro-4-nitrophenyl)benzimidazole is O=[N+]([O-])c1cc(F)c(-n2cnc3ccccc32)c(F)c1.
What is the InChIKey of 1-(2,6-difluoro-4-nitrophenyl)benzimidazole?
The InChIKey is CVUKAYWBLXCLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2N3O2/c14-9-5-8(18(19)20)6-10(15)13(9)17-7-16-11-3-1-2-4-12(11)17/h1-7H.
What are the key properties of 1-(2,6-difluoro-4-nitrophenyl)benzimidazole?
1-(2,6-difluoro-4-nitrophenyl)benzimidazole has a molecular weight of 275.21 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-4-nitrophenyl)benzimidazole is sourced from PubChem (CID 103828373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).