4-methyl-1-[4-nitro-2-(trifluoromethoxy)phenyl]imidazole

C11H8F3N3O3 — CID 118238064

IUPAC4-methyl-1-[4-nitro-2-(trifluoromethoxy)phenyl]imidazole
SMILESCc1cn(-c2ccc([N+](=O)[O-])cc2OC(F)(F)F)cn1
InChIInChI=1S/C11H8F3N3O3/c1-7-5-16(6-15-7)9-3-2-8(17(18)19)4-10(9)20-11(12,13)14/h2-6H,1H3
InChIKeyCXUNBZQLCIUXHJ-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.99
Rot. Bonds3

About 4-methyl-1-[4-nitro-2-(trifluoromethoxy)phenyl]imidazole

4-methyl-1-[4-nitro-2-(trifluoromethoxy)phenyl]imidazole (PubChem CID 118238064) has the molecular formula C11H8F3N3O3 and a molecular weight of 287.20 g/mol. Its IUPAC name is 4-methyl-1-[4-nitro-2-(trifluoromethoxy)phenyl]imidazole.

Molecular Properties

Compound Name4-methyl-1-[4-nitro-2-(trifluoromethoxy)phenyl]imidazole
PubChem CID118238064
Molecular FormulaC11H8F3N3O3
Molecular Weight287.20 g/mol
Exact Mass287.05
IUPAC Name4-methyl-1-[4-nitro-2-(trifluoromethoxy)phenyl]imidazole
SMILESCc1cn(-c2ccc([N+](=O)[O-])cc2OC(F)(F)F)cn1
InChIInChI=1S/C11H8F3N3O3/c1-7-5-16(6-15-7)9-3-2-8(17(18)19)4-10(9)20-11(12,13)14/h2-6H,1H3
InChIKeyCXUNBZQLCIUXHJ-UHFFFAOYSA-N
XLogP2.99
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.99
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

4-nitro-1-{4-(trifluoromethoxy)phenyl}-1H-imidazole
CID 52953342
1-(3-methoxyphenyl)-4-nitro-1H-imidazole
CID 785121
4-nitro-1-{3-(trifluoromethoxy)phenyl}-1H-imidazole
CID 53231651
1-(2-Methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine
CID 90671186
4-nitro-1-{2-(trifluoromethoxy)phenyl}-1H-imidazole
CID 52953341
1-(2-methoxyphenyl)-1H-imidazole
CID 5305516
4-(1H-imidazol-1-yl)-2-methoxyaniline
CID 58314212
[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]thiourea
CID 71650841
1-(3-methyl-2-nitroimidazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine
CID 2800933
1-[3-(2-Nitrophenoxy)butyl]imidazole
CID 46228406
2-methyl-4-nitro-1-{4-(trifluoromethoxy)phenyl}-1H-imidazole
CID 53231881
1-[2-(3-Nitrophenoxy)ethyl]-1H-imidazole
CID 2995961

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-nitro-2-(trifluoromethoxy)phenyl]imidazole?
The IUPAC name of 4-methyl-1-[4-nitro-2-(trifluoromethoxy)phenyl]imidazole (CID 118238064) is 4-methyl-1-[4-nitro-2-(trifluoromethoxy)phenyl]imidazole.
What is the SMILES notation for 4-methyl-1-[4-nitro-2-(trifluoromethoxy)phenyl]imidazole?
The canonical SMILES for 4-methyl-1-[4-nitro-2-(trifluoromethoxy)phenyl]imidazole is Cc1cn(-c2ccc([N+](=O)[O-])cc2OC(F)(F)F)cn1.
What is the InChIKey of 4-methyl-1-[4-nitro-2-(trifluoromethoxy)phenyl]imidazole?
The InChIKey is CXUNBZQLCIUXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O3/c1-7-5-16(6-15-7)9-3-2-8(17(18)19)4-10(9)20-11(12,13)14/h2-6H,1H3.
What are the key properties of 4-methyl-1-[4-nitro-2-(trifluoromethoxy)phenyl]imidazole?
4-methyl-1-[4-nitro-2-(trifluoromethoxy)phenyl]imidazole has a molecular weight of 287.20 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-nitro-2-(trifluoromethoxy)phenyl]imidazole is sourced from PubChem (CID 118238064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).