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[ CAS No. 200958-40-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 200958-40-3
Chemical Structure| 200958-40-3
Chemical Structure| 200958-40-3
Structure of 200958-40-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 200958-40-3 ]

CAS No. :200958-40-3 MDL No. :MFCD04973758
Formula : C7H3BrF3NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :LVTAFGFYMLODQP-UHFFFAOYSA-N
M.W :286.00 Pubchem ID :24721641
Synonyms :

Calculated chemistry of [ 200958-40-3 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.65
TPSA : 55.05 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 3.62
Log Po/w (WLOGP) : 4.52
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 1.01
Consensus Log Po/w : 2.55

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.99
Solubility : 0.0291 mg/ml ; 0.000102 mol/l
Class : Soluble
Log S (Ali) : -4.46
Solubility : 0.00983 mg/ml ; 0.0000344 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.16 mg/ml ; 0.00056 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 200958-40-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 200958-40-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 200958-40-3 ]

[ 200958-40-3 ] Synthesis Path-Downstream   1~17

  • 1
  • [ 200958-40-3 ]
  • [ 57260-71-6 ]
  • [ 1149660-53-6 ]
YieldReaction ConditionsOperation in experiment
With sodium t-butanolate;palladium diacetate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In toluene; at 130℃; for 1.5h;Microwave irradiation; 3.1 4-(5-N itro-2-trifluoromethoxy-phenyl)-piperazine-1-carboxylic Acid tert-butyl Ester A mixture of 0.048 g palladium(II)-acetate (0.214 mmol) and 0.133 g BINAP (0.214 mmol) in 7 mL toluene was heated to 60 C., stirred for 10 min. and the obtained suspension was added dropwise to a solution of 0.51 g <strong>[200958-40-3]2-bromo-4-nitro-1-(trifluoromethoxy)benzene</strong> (1.783 mmol), 0.343 g tert.butyl-piperazine-1-carboxylate (1.842 mmol) and 0.232 g sodium tert-butoxide (2.414 mmol) in 8 mL of toluene. The thus obtained reaction mixture was treated at 130 C. for 1.5 h in a commercial microwave oven. The organic layer was washed with water, the aqueous phase was extracted with dichloromethane and the combined organic layers were extracted with saturated aqueous sodium chloride, dried over sodium sulfate, filtered, and the solvent was evaporated under reduced pressure. The crude product was further purified via silica gel chromatography using a ISCO Companion system (eluent cyclohexane-ethyl acetate 5-25%) to yield 0.413 g of product. ESI-MS:336.0 (-tBu) [M+H]+ 1H-NMR (DMSO-d6, 400 Hz): delta [ppm] 7.9 (d, 1H), 7.6 (s, 1H), 7.15 (d, 1H), 3.95 (s, 3H), 3.0 (m, 4H), 285 (m, 4H), 0.1 (s, 1H), 9.8-9.9 (s, broad, 2H), 7.5-7.65 (m, 2H), 7.4-7.5 (m, 2H), 7.3 (t, 1H, CF2), 6.85 (d, 1H), 6.7 (d, 1H), 6.65 (s, 1H). 3.7 (s, 3H), 3.2 (m, 4H), 3.1 (m, 4H).
  • 3
  • [ 200958-40-3 ]
  • 3-(prop-1-en-2-yl)-4-(trifluoromethoxy)aniline [ No CAS ]
  • 4
  • [ 200958-40-3 ]
  • [ 126726-62-3 ]
  • 4-nitro-2-(prop-1-en-2-yl)-1-(trifluoromethoxy)benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
456 mg With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate; In 1,2-dimethoxyethane; water; at 20 - 120℃; for 0.5h;Microwave irradiation; <strong>[200958-40-3]2-bromo-4-nitro-1-(trifluoromethoxy)benzene</strong> (0.56 g, 1 .97 mmol), 4,4,5,5-tetramethyl-2-(prop-1-en-2-yl)-1,3,2-dioxaborolane (0.50 g, 2.96 mmol), PdCI2(dppf).CH2CI2 adduct (0.16 g, 0.20 mmol), and Na2CO3 (0.63 g, 5.92 mmol) were combined in a 20 mL microwave vial and DME (15.78 mL) and Water (3.94 mL) were added. The mixture was stirred at RT for 6s and then heated to 120C in the microwave for 30mm. The crude mixture was diluted with EtOAc and Water. The organic layerwas washed with water and brine, dried over Na2504, filtered and concentrated under reduced pressure. The crude was diluted with DCM and silica gel was added. The mixture was concentrated under reduced pressure to dry-load material for purification. The crude was purified via silica gel FCC, 100% Heptane - 100% EtOAc to give 4-nitro-2-(prop-1 -en-2-yl )-1 -(trifluoromethoxy)benzene (456 mg). 1H NMR (400 MHz, DMSO-d6) 62.08- 2.13 (m, 3H), 5.21 (p, J = 1.0 Hz, 1H), 5.43 (p, J= 1.5 Hz, 1 H), 7.68 (dq, J = 9.0, 1.6 Hz, 1 H), 8.21 (d, J = 2.9 Hz, 1 H), 8.28 (dd, J = 9.0, 2.9 Hz, 1 H).
  • 5
  • [ 200958-40-3 ]
  • 2-(5-methyl-2-furyl)-N-(1-methyl-4-piperidyl)-7-(3-pyrrolidin-1-ylpropoxy)-6-(trifluoromethoxy)quinolin-4-amine [ No CAS ]
  • 6
  • [ 200958-40-3 ]
  • 5-nitro-2-(trifluoromethoxy)phenol [ No CAS ]
  • 7
  • [ 200958-40-3 ]
  • 1-[3-[5-nitro-2-(trifluoromethoxy)phenoxy]propyl]pyrrolidine [ No CAS ]
  • 8
  • [ 200958-40-3 ]
  • 3-[3-(pyrrolidin-1-yl)propoxy]-4-(trifluoromethoxy)aniline [ No CAS ]
  • 9
  • [ 200958-40-3 ]
  • ethyl 3-oxo-3-[3-(3-pyrrolidin-1-ylpropoxy)-4-(trifluoromethoxy)anilino]propanoate [ No CAS ]
  • 10
  • [ 200958-40-3 ]
  • 3-oxo-3-[3-(3-pyrrolidin-1-ylpropoxy)-4-(trifluoromethoxy)anilino]propanoic acid [ No CAS ]
  • 11
  • [ 200958-40-3 ]
  • 2,4-dichloro-7-(3-pyrrolidin-1-ylpropoxy)-6-(trifluoromethoxy)quinoline [ No CAS ]
  • 12
  • [ 200958-40-3 ]
  • 4-chloro-2-(5-methylfuran-2-yl)-7-(3-(pyrrolidin-1-yl)propoxy)-6-trifluoromethoxyquinoline [ No CAS ]
  • 13
  • [ 200958-40-3 ]
  • [ 73183-34-3 ]
  • 4,4,5,5-tetramethyl-2-[5-nitro-2-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane [ No CAS ]
  • 14
  • [ 200958-40-3 ]
  • tert-butyl (1-carbamoylcyclopropyl)carbamate [ No CAS ]
  • tert-butyl (1-[5-nitro-2-(trifluoromethoxy)phenyl]carbamoyl}cyclopropyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 80℃; for 18.0h;Inert atmosphere; A suspension of tert-butyl (l-carbamoylcyclopropyl)carbamate (435 mg, 2.17 mmol), 2-bromo-4-nitro- 1 -(trifluoromethoxy)benzene (683 mg, 2.39 mmol), cesium carbonate (2.12 g, 6.52 mmol), tris(dibenzylidenacetone)dipalladium (199 mg, 217 muiotaetaomicron) and xantphos (251 mg, 434 muiotaetaomicron) in dioxane (22 ml) was degassed by passing an argon stream through it for 5 min. The reaction mixture was then heated under argon to 80C for 18 h. The mixture was then cooled down to rt, filtered through celite and rinsed with EtOAc. The filtrate was washed with water and brine, dried by filtration over a water- removing filter and evaporated. The residue was purified by chromatography over silica gel eluting with a gradient of cyclohexane/EtOAc from 95:5 to 65:35 to provide the title compound 792 mg (77 % purity, 69 % yield).LC-MS (Method 1): Rt= 1.08 min; MS (ESIneg): m/z = 404 [M-H]"- MR (500 MHz, DMSO-d6) delta [ppm]: 1.088 (1.42), 1.097 (3.98), 1.104 (3.87), 1.112 (1.57), 1.398 (7.64), 1.406 (16.00), 1.424 (5.27), 1.430 (4.35), 1.440 (1.70), 7.726 (1.43), 7.729 (1.37), 7.744 (1.58), 7.747 (1.45), 7.841 (0.46), 8.083 (1.22), 8.089 (1.21), 8.102 (1.10), 8.107 (1.06), 9.035 (0.46), 9.397 (0.59).
  • 15
  • [ 200958-40-3 ]
  • 1-(6-oxa-3-azabicyclo [3.1.1 ]heptan-3-yl)cyclopropane-1-carboxamide [ No CAS ]
  • N-[5-nitro-2-(trifluoromethoxy)phenyl]-1-(6-oxa-3-azabicyclo[3.1.1 ]heptan-3-yl)cyclopropane-1-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 80℃; for 16.0h;Inert atmosphere; A mixture of 2-bromo-4-nitro-l -(trifluoromethoxy)benzene (518 mg, 1.81 mmol), l-(6-oxa-3- azabicyclo[3.1.1]heptan-3-yl)cyclopropane-l -carboxamide (300 mg, 1.65 mmol), tris(dibenzylidenacetone)dipalladium (151 mg, 165 mumol), Xantphos (191 mg, 329 muiotaetaomicron) and cesium carbonate (1.61 g, 4.94 mmol) was suspended in dioxane (17 ml) and degassed by passing an argon stream through it for 5 min. The reaction mixture was then heated at 80C for 16 h. After cooling to rt, the reaction mixture was filtered through celite, the filter cake was washed with ethyl acetate and the filtrate was evaporated under reduced pressure. The residue was purified by chromatography over silica gel eluting with a gradient cyclohexane/ethyl acetate from 100:0 to 50:50 to deliver 486 mg (90 % purity, 69 % yield) of the title compound.LC-MS (Method 1): Rt= 1.05 min; MS (ESIpos): m/z = 388 [M+H]+- MR (500 MHz, DMSO-d6) delta [ppm]: 1.177 (0.60), 1.299 (0.94), 1.312 (3.68), 1.318 (8.03), 1.323 (4.23), 1.334 (4.16), 1.338 (7.49), 1.344 (3.04), 1.358 (0.82), 1.398 (16.00), 1.990 (1.09), 2.274 (1.35), 2.290 (1.38), 2.919 (2.20), 2.942 (3.63), 3.000 (5.55), 3.023 (3.53), 3.038 (1.82), 3.042 (1.13), 3.051 (1.19), 3.055 (1.70), 3.068 (0.81), 4.511 (4.33), 4.523 (4.23), 7.719 (0.77), 7.722 (1.92), 7.726 (1.86), 7.729 (0.72), 7.737 (0.91), 7.741 (2.17), 7.744 (2.00), 7.747 (0.73), 8.063 (3.26), 8.069 (3.24), 8.081 (2.90), 8.087 (2.93), 9.208 (4.26), 9.214 (4.17), 10.078 (1.69).
With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 80℃; for 16.0h;Inert atmosphere; A mixture of <strong>[200958-40-3]2-bromo-4-nitro-1-(trifluoromethoxy)benzene</strong> (518 mg, 1.81 mmol), 1-(6-oxa-3-azabicyclo [3.1.1 ]heptan-3 -yl)cyclopropane- 1 -carboxamide (300 mg, 1.65 mmol),tris(dibenzylidenacetone)dipalladium (151 mg, 165 jimol), Xantphos (191 mg, 329 jimol) and cesiumcarbonate (1.61 g, 4.94 mmol) was suspended in 1,4-dioxane (17 ml) and degassed by passing an argonstream through it for 5 mm. The reaction mixture was then heated at 80C for 16 h. After cooling to rt, the reaction mixture was filtered through celite, the filter cake was washed with ethyl acetate and the filtrate was evaporated under reduced pressure. The residue was purified by chromatography over silica gel eluting with a gradient cyclohexane/ethyl acetate from 100:0 to 50:50 to deliver 486 mg (90 %purity, 69 % yield) of the title compound.LC-MS (Method 1): R = 1.05 mm; MS (ESIpos): m/z = 388 [M+H]1HNMR (500 MHz, DMSO-d6) [ppm]: 1.177 (0.60), 1.299 (0.94), 1.3 12 (3.68), 1.3 18 (8.03), 1.323 (4.23), 1.334 (4.16), 1.338 (7.49), 1.344 (3.04), 1.358 (0.82), 1.398 (16.00), 1.990 (1.09), 2.274 (1.35), 2.290 (1.38), 2.919 (2.20), 2.942 (3.63), 3.000 (5.55), 3.023 (3.53), 3.038 (1.82), 3.042 (1.13), 3.051(1.19), 3.055 (1.70), 3.068 (0.81), 4.511 (4.33), 4.523 (4.23), 7.719 (0.77), 7.722 (1.92), 7.726 (1.86),7.729 (0.72), 7.737 (0.91), 7.741 (2.17), 7.744 (2.00), 7.747 (0.73), 8.063 (3.26), 8.069 (3.24), 8.081 (2.90), 8.087 (2.93), 9.208 (4.26), 9.214 (4.17), 10.078 (1.69).
  • 16
  • [ 200958-40-3 ]
  • 2-(3-oxa-7-azabicyclo [3.3.1 ]nonan-7-yl)propanamide [ No CAS ]
  • N-[5-nitro-2-(trifluoromethoxy)phenyl]-2-(3-oxa-7-azabicyclo[3.3.1 ]nonan-7-yl)propanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; at 80℃;Inert atmosphere; A mixture of 2-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)propanamide (250 mg, 1.26 mmol), 2-bromo-4- nitro-l-(trifluoromethoxy)benzene (397 mg, 1.39 mmol), tris(dibenzylidenacetone)dipalladium (115 mg, 126 muiotaetaomicron), Xantphos (146 mg, 252 muiotaetaomicron) and cesium carbonate (1.23 g, 3.78 mmol) was suspended in dioxane (13 ml) and degassed by passing an argon stream through it for 5 min. The reaction mixture was then heated at 80C overnight. After cooling to rt, the reaction mixture was filtered through celite and the filter cake was washed with ethyl acetate. The filtrate was washed with water and brine and the organic layer was dried, filtered and evaporated under reduced pressure. The residue was purified by chromatography over silica gel eluting with a gradient cyclohexane/ethyl acetate from 100:0 to 80:20 to deliver 476.5 mg (47 % purity, 43 % yield) of the title compound.LC-MS (Method 6): Rt= 1.06 min; MS (ESIpos): m/z = 404 [M+H]+-NMR (500 MHz, DMSO-d6) delta [ppm]: -0.007 (1.79), 0.007 (1.26), 1.174 (15.96), 1.188 (16.00), 1.398 (13.51), 1.604 (1.33), 1.625 (2.77), 1.678 (2.17), 1.715 (2.19), 1.817 (1.59), 1.841 (1.26), 1.997 (1.43), 2.623 (1.69), 2.640 (1.55), 2.645 (2.27), 2.758 (2.07), 2.780 (1.47), 2.869 (1.67), 2.886 (1.53), 2.890 (2.41), 2.971 (2.13), 2.993 (1.39), 3.422 (1.18), 3.436 (4.00), 3.450 (3.93), 3.464 (1.10), 3.669 (1.04), 3.673 (1.79), 3.678 (1.02), 3.691 (1.77), 3.696 (2.87), 3.700 (1.53), 3.720 (1.22), 3.724 (2.07), 3.729 (1.20), 3.742 (1.67), 3.747 (2.73), 3.758 (2.83), 3.780 (1.63), 3.896 (2.45), 3.918 (1.87), 6.386 (0.72), 6.397 (0.80), 6.411 (0.74), 6.880 (0.52), 6.895 (1.06), 6.910 (0.64), 6.966 (0.44), 6.981 (0.58), 7.176 (0.42), 7.321 (0.58), 7.336 (0.96), 7.352 (0.48), 7.547 (0.50), 7.562 (1.12), 7.577 (0.74), 7.619 (0.48), 7.633 (0.58), 7.684 (1.10), 7.688 (2.65), 7.691 (2.55), 7.694 (0.98), 7.702 (1.28), 7.706 (2.97), 7.709 (2.71), 7.861 (0.66), 7.875 (0.64), 8.067 (4.56), 8.072 (4.52), 8.085 (4.08), 8.091 (4.12), 8.163 (0.82), 8.176 (0.76), 9.052 (7.03), 9.058 (6.83), 10.649 (3.29). Intermediate 70
  • 17
  • [ 200958-40-3 ]
  • 2-(8-oxa-3-azabicyclo[3.2.1]oct-3-yl)propanamide [ No CAS ]
  • N-[5-nitro-2-(trifluoromethoxy)phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]oct-3-yl)propanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
97% With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 100℃; for 16.0h;Inert atmosphere; A mixture of <strong>[200958-40-3]2-bromo-4-nitrophenyl trifluoromethyl ether</strong> (204 mg, 714 jimol), 2-(8-oxa-3- azabicyclo[3.2.1]oct-3-yl)propanamide (racemate) (151 mg, 96 % purity, 785 jimol), tris(dibenzylidenacetone)dipalladium (65.4 mg, 71.4 jimol), Xantphos (82.6 mg, 143 jimol) and cesium carbonate (698 mg, 2.14 mmol) was suspended in dioxane (7.1 ml) and degassed by passing an argonstream through it for 5 mm. The reaction mixture was then heated at 100C for 16 h. After cooling to rt, the reaction mixture was filtered through a silica column eluting with a mixture of dichloromethane/methanol 90:10. The organic phase was then washed with water and, after phase separation, the organic layer was filtered through a water-removing filter. The filtrate was evaporated and purified by silica gel chromatography eluting with a gradient of cyclohexane:ethyl acetate from 95:5 to 50:50 to provide 271 mg (97 % yield) of the title compound.LC-MS (Method 1): R = 1.02 mm; MS (ESIpos): m/z = 390 [M+H]1HNMR (400 MHz, DMSO-d6) [ppm]: -0.008 (2.30), 0.008 (1.97), 1.168 (15.83), 1.185 (16.00),1.398 (14.98), 1.789 (4.17), 1.802 (2.38), 1.822 (0.61), 1.838 (0.65), 1.888 (1.07), 1.914 (2.10), 1.931(1.41), 1.970 (1.49), 1.985 (1.96), 2.010 (0.76), 2.328 (0.40), 2.367 (0.40), 2.404 (1.01), 2.470 (1.12),2.475 (1.22), 2.591 (9.28), 2.670 (0.49), 2.710 (0.40), 3.345 (1.31), 3.362 (4.27), 3.379 (4.22), 3.397(1.15), 4.256 (4.24), 7.725 (2.57), 7.730 (2.52), 7.743 (1.27), 7.748 (2.99), 7.753 (2.81), 8.069 (4.21),8.076 (4.19), 8.092 (3.63), 8.099 (3.71), 9.185 (6.50), 9.192 (6.44), 9.831 (4.82).
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2-Bromo-1-methoxy-3-nitrobenzene

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Trifluoromethyls

Chemical Structure| 95668-21-6

[ 95668-21-6 ]

1-Bromo-2-nitro-4-(trifluoromethoxy)benzene

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Chemical Structure| 95668-20-5

[ 95668-20-5 ]

3-Nitro-4-(trifluoromethoxy)bromobenzene

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Chemical Structure| 2995-45-1

[ 2995-45-1 ]

1-Nitro-3-(trifluoromethoxy)benzene

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Chemical Structure| 713-65-5

[ 713-65-5 ]

1-Nitro-4-(trifluoromethoxy)benzene

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Chemical Structure| 1261753-88-1

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