2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole

C11H7BrF3N3O2 — CID 171530562

IUPAC2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7BrF3N3O2/c1-17-5-9(11(13,14)15)16-10(17)7-3-2-6(12)4-8(7)18(19)20/h2-5H,1H3
InChIKeyOKEOWTSWERVXTH-UHFFFAOYSA-N
MW350.09 g/mol
LogP3.78
Rot. Bonds2

About 2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole

2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole (PubChem CID 171530562) has the molecular formula C11H7BrF3N3O2 and a molecular weight of 350.09 g/mol. Its IUPAC name is 2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole.

Molecular Properties

Compound Name2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole
PubChem CID171530562
Molecular FormulaC11H7BrF3N3O2
Molecular Weight350.09 g/mol
Exact Mass348.97
IUPAC Name2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7BrF3N3O2/c1-17-5-9(11(13,14)15)16-10(17)7-3-2-6(12)4-8(7)18(19)20/h2-5H,1H3
InChIKeyOKEOWTSWERVXTH-UHFFFAOYSA-N
XLogP3.78
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.09
LogP ≤ 53.78
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

2-(4-bromo-2-ethenylphenyl)-1-methyl-4-(trifluoromethyl)imidazole
CID 171530473
1-methyl-2-(4-nitrophenyl)-4-(trifluoromethyl)imidazole
CID 22989694
[3-nitro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]methanol
CID 169086392
5-(4-bromophenyl)-4-nitro-2-(trifluoromethyl)pyridine
CID 155583552
[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine
CID 129139635
sodium;4-bromo-1-methyl-2-nitrobenzene;hydride
CID 174661083
[[(2-chloro-5-nitropyrimidin-4-yl)-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]-methylamino] 2,2-dimethylpropanoate
CID 170650167
2-(2-ethylsulfonylphenyl)-1-methyl-4-(trifluoromethyl)imidazole
CID 67981504
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
4-bromo-2-nitro-N-(trifluoromethoxy)aniline
CID 77134429
3-[4-(4-bromo-2-nitrophenyl)triazol-1-yl]propan-1-amine
CID 114385896
2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsulfanium
CID 162566498

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole?
The IUPAC name of 2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole (CID 171530562) is 2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole.
What is the SMILES notation for 2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole?
The canonical SMILES for 2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole is Cn1cc(C(F)(F)F)nc1-c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole?
The InChIKey is OKEOWTSWERVXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3N3O2/c1-17-5-9(11(13,14)15)16-10(17)7-3-2-6(12)4-8(7)18(19)20/h2-5H,1H3.
What are the key properties of 2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole?
2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole has a molecular weight of 350.09 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole is sourced from PubChem (CID 171530562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).