2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole

C14H7F4N3O2 — CID 151890532

IUPAC2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3cc(F)cc(C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C14H7F4N3O2/c15-9-4-7(3-8(5-9)14(16,17)18)13-19-11-2-1-10(21(22)23)6-12(11)20-13/h1-6H,(H,19,20)
InChIKeySQQJDGBLGBVPCK-UHFFFAOYSA-N
MW325.22 g/mol
LogP4.30
Rot. Bonds2

About 2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole

2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole (PubChem CID 151890532) has the molecular formula C14H7F4N3O2 and a molecular weight of 325.22 g/mol. Its IUPAC name is 2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole
PubChem CID151890532
Molecular FormulaC14H7F4N3O2
Molecular Weight325.22 g/mol
Exact Mass325.05
IUPAC Name2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3cc(F)cc(C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C14H7F4N3O2/c15-9-4-7(3-8(5-9)14(16,17)18)13-19-11-2-1-10(21(22)23)6-12(11)20-13/h1-6H,(H,19,20)
InChIKeySQQJDGBLGBVPCK-UHFFFAOYSA-N
XLogP4.30
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole
CID 136929754
dichlorotin;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole
CID 167593061
2-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole
CID 11783871
2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686918
2-[2-(difluoromethyl)-5-fluorophenyl]-6-nitro-1H-benzimidazole
CID 162360652
2-bromo-5-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686922
2-(3-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 14957639
2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945
2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110539368
N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine
CID 157043965
2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544116
2-(5-fluoro-3-pyridinyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 104786107

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole?
The IUPAC name of 2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole (CID 151890532) is 2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole is O=[N+]([O-])c1ccc2nc(-c3cc(F)cc(C(F)(F)F)c3)[nH]c2c1.
What is the InChIKey of 2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole?
The InChIKey is SQQJDGBLGBVPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F4N3O2/c15-9-4-7(3-8(5-9)14(16,17)18)13-19-11-2-1-10(21(22)23)6-12(11)20-13/h1-6H,(H,19,20).
What are the key properties of 2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole?
2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole has a molecular weight of 325.22 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole is sourced from PubChem (CID 151890532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).