4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole

C10H6F3N3O3 — CID 52953342

IUPAC4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole
SMILESO=[N+]([O-])c1cn(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C10H6F3N3O3/c11-10(12,13)19-8-3-1-7(2-4-8)15-5-9(14-6-15)16(17)18/h1-6H
InChIKeyPXSHHAWWLXVGQS-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.68
Rot. Bonds3

About 4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole

4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole (PubChem CID 52953342) has the molecular formula C10H6F3N3O3 and a molecular weight of 273.17 g/mol. Its IUPAC name is 4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole.

Molecular Properties

Compound Name4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole
PubChem CID52953342
Molecular FormulaC10H6F3N3O3
Molecular Weight273.17 g/mol
Exact Mass273.04
IUPAC Name4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole
SMILESO=[N+]([O-])c1cn(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C10H6F3N3O3/c11-10(12,13)19-8-3-1-7(2-4-8)15-5-9(14-6-15)16(17)18/h1-6H
InChIKeyPXSHHAWWLXVGQS-UHFFFAOYSA-N
XLogP2.68
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(4-Methoxyphenyl)-1H-imidazole
CID 82328
1-(4-Butoxy-phenyl)-1H-imidazole
CID 11321889
1-(1,3-Benzodioxol-5-yl)-4-nitroimidazole
CID 53231878
1-[(6s)-2-Nitro-6,7-dihydro-5h-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 476515
[6-(4-Imidazol-1-yl-phenoxy)-hexyl]-dimethyl-amine
CID 10108128
1-(4-Butoxy-phenyl)-2-methyl-1H-imidazole
CID 11148936
[3-(4-Imidazol-1-yl-phenoxy)-propyl]-dimethyl-amine
CID 44341461
1-(2-(P-NO2Phenoxy)ethyl)imidazole
CID 13569186
2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl 4-methoxyphenylcarbamate
CID 4454571
[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-methyl-N-[4-(trifluoromethoxy)phenyl]carbamate
CID 56945860
1-(4-Methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine
CID 90671190
N-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 127032183

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole?
The IUPAC name of 4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole (CID 52953342) is 4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole.
What is the SMILES notation for 4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole?
The canonical SMILES for 4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole is O=[N+]([O-])c1cn(-c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole?
The InChIKey is PXSHHAWWLXVGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O3/c11-10(12,13)19-8-3-1-7(2-4-8)15-5-9(14-6-15)16(17)18/h1-6H.
What are the key properties of 4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole?
4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole has a molecular weight of 273.17 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-[4-(trifluoromethoxy)phenyl]imidazole is sourced from PubChem (CID 52953342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).