1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-(2,4-dimethylimidazol-1-yl)-3-(trifluoromethyl)aniline

C19H15BrF6N4O2 — CID 161071478

IUPAC1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-(2,4-dimethylimidazol-1-yl)-3-(trifluoromethyl)aniline
SMILESCc1cn(-c2ccc(N)cc2C(F)(F)F)c(C)n1.O=[N+]([O-])c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3.C7H3BrF3NO2/c1-7-6-18(8(2)17-7)11-4-3-9(16)5-10(11)12(13,14)15;8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h3-6H,16H2,1-2H3;1-3H
InChIKeyUESINEUFMSZISV-UHFFFAOYSA-N
MW525.25 g/mol
LogP6.47
Rot. Bonds2

About 1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-(2,4-dimethylimidazol-1-yl)-3-(trifluoromethyl)aniline

1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-(2,4-dimethylimidazol-1-yl)-3-(trifluoromethyl)aniline (PubChem CID 161071478) has the molecular formula C19H15BrF6N4O2 and a molecular weight of 525.25 g/mol. Its IUPAC name is 1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-(2,4-dimethylimidazol-1-yl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-(2,4-dimethylimidazol-1-yl)-3-(trifluoromethyl)aniline
PubChem CID161071478
Molecular FormulaC19H15BrF6N4O2
Molecular Weight525.25 g/mol
Exact Mass524.03
IUPAC Name1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-(2,4-dimethylimidazol-1-yl)-3-(trifluoromethyl)aniline
SMILESCc1cn(-c2ccc(N)cc2C(F)(F)F)c(C)n1.O=[N+]([O-])c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3.C7H3BrF3NO2/c1-7-6-18(8(2)17-7)11-4-3-9(16)5-10(11)12(13,14)15;8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h3-6H,16H2,1-2H3;1-3H
InChIKeyUESINEUFMSZISV-UHFFFAOYSA-N
XLogP6.47
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.25
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-Bromo-3-methylphenyl)-4-nitroimidazole
CID 53231766
N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-4-nitroaniline
CID 71601805
1-(4-Bromo-3-methylphenyl)-2-methyl-4-nitroimidazole
CID 53232002
1-(3-Methyl-4-nitrophenyl)-4-(trifluoromethyl)imidazole
CID 14450255
1-(4-Nitro-3-trifluoromethylphenyl)-2,4-dimethylimidazole
CID 14450258
1-[2-[(2-Fluorophenyl)methyl]-4-nitrophenyl]-4-propylimidazole
CID 21555853
6-(2-fluorophenyl)-2-methyl-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepine
CID 21562533
6-(2-fluorophenyl)-2-methyl-8-nitro-5-oxido-4H-imidazo[1,2-a][1,4]benzodiazepin-5-ium
CID 21562562
6-(2-fluorophenyl)-1-methyl-8-nitro-5-oxido-4H-imidazo[1,2-a][1,4]benzodiazepin-5-ium
CID 21562573
6-(2-fluorophenyl)-1-methyl-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepine
CID 21562648
4-Methyl-1-(2-(trifluoromethyl)-4-nitrophenyl)-1H-imidazole
CID 58724287
1-(4-Bromo-3-fluorophenyl)-2-phenyl-4-(trifluoromethyl)imidazole
CID 59649602

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-(2,4-dimethylimidazol-1-yl)-3-(trifluoromethyl)aniline?
The IUPAC name of 1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-(2,4-dimethylimidazol-1-yl)-3-(trifluoromethyl)aniline (CID 161071478) is 1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-(2,4-dimethylimidazol-1-yl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-(2,4-dimethylimidazol-1-yl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-(2,4-dimethylimidazol-1-yl)-3-(trifluoromethyl)aniline is Cc1cn(-c2ccc(N)cc2C(F)(F)F)c(C)n1.O=[N+]([O-])c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-(2,4-dimethylimidazol-1-yl)-3-(trifluoromethyl)aniline?
The InChIKey is UESINEUFMSZISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3.C7H3BrF3NO2/c1-7-6-18(8(2)17-7)11-4-3-9(16)5-10(11)12(13,14)15;8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h3-6H,16H2,1-2H3;1-3H.
What are the key properties of 1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-(2,4-dimethylimidazol-1-yl)-3-(trifluoromethyl)aniline?
1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-(2,4-dimethylimidazol-1-yl)-3-(trifluoromethyl)aniline has a molecular weight of 525.25 g/mol, XLogP of 6.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-(2,4-dimethylimidazol-1-yl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 161071478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).