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[ CAS No. 6185-76-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6185-76-8
Chemical Structure| 6185-76-8
Structure of 6185-76-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6185-76-8 ]

CAS No. :6185-76-8 MDL No. :MFCD13152565
Formula : C15H11F3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IDGRRJWQDJEWGN-UHFFFAOYSA-N
M.W : 280.24 Pubchem ID :10978837
Synonyms :

Calculated chemistry of [ 6185-76-8 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.13
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.81
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.7
Log Po/w (XLOGP3) : 4.12
Log Po/w (WLOGP) : 5.1
Log Po/w (MLOGP) : 3.5
Log Po/w (SILICOS-IT) : 4.44
Consensus Log Po/w : 3.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.35
Solubility : 0.0124 mg/ml ; 0.0000444 mol/l
Class : Moderately soluble
Log S (Ali) : -4.38
Solubility : 0.0117 mg/ml ; 0.0000418 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.87
Solubility : 0.000375 mg/ml ; 0.00000134 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 6185-76-8 ]

Signal Word:Warning Class:
Precautionary Statements:P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6185-76-8 ]

* 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 [ 6185-76-8 ]

[ 6185-76-8 ] Synthesis Path-Downstream   1~84

  • 1
  • [ 329-15-7 ]
  • [ 100-66-3 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
With aluminium trichloride
  • 2
  • [ 6185-76-8 ]
  • [ 100-44-7 ]
  • [ 6185-71-3 ]
YieldReaction ConditionsOperation in experiment
(i) Mg, Et2O, (ii) /BRN= 1986752/, (iii) HCO2H; Multistep reaction;
  • 3
  • [ 402-43-7 ]
  • [ 100-07-2 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
With magnesium 1.) diethyl ether, 4 h, 2.) diethyl ether, room temperature, overnight; Multistep reaction;
  • 4
  • [ 3167-62-2 ]
  • [ 6185-76-8 ]
  • C16H11Cl2F3O [ No CAS ]
YieldReaction ConditionsOperation in experiment
With n-butyllithium; 1,1,1,3,3,3-hexamethyl-disilazane In tetrahydrofuran; hexane 1.) -78 deg C, 10 min, 2.) -78 deg C to r.t., 30 min;
  • 6
  • [ 6185-76-8 ]
  • [ 504-63-2 ]
  • 2-(4-methoxyphenyl)-2-<4-(trifluoromethyl)phenyl>-1,3-dioxolane [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% With toluene-4-sulfonic acid In benzene Heating;
YieldReaction ConditionsOperation in experiment
In diethyl ether at -196.1℃; ETn,ϖ*, triplet energy;
In methanol; ethanol at -196.1℃; ETn,ϖ*, triplet energy;
  • 9
  • [1-(4-Methoxy-phenyl)-1-(4-trifluoromethyl-phenyl)-meth-(Z)-ylidene]-pyrazin-2-yl-amine [ No CAS ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride at 20℃; for 16h;
  • 10
  • [ 6185-76-8 ]
  • [ 429677-24-7 ]
YieldReaction ConditionsOperation in experiment
With lithium aluminium deuteride In diethyl ether Heating;
  • 11
  • (4-Methoxy-phenyl)-(4-trifluoromethyl-phenyl)-methanol [ No CAS ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
With dipotassium peroxodisulfate; <i>tert</i>-butyl alcohol In water at 25℃;
  • 12
  • [1-(4-Methoxy-phenyl)-1-(4-trifluoromethyl-phenyl)-meth-(Z)-ylidene]-(3-methyl-pyridin-2-yl)-amine [ No CAS ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride In tetrahydrofuran for 12h;
  • 13
  • [ 5445-17-0 ]
  • [ 6185-76-8 ]
  • [ 915750-78-6 ]
YieldReaction ConditionsOperation in experiment
80% With iodine; zinc In diethyl ether; benzene for 48h; Heating;
  • 14
  • [ 455-24-3 ]
  • [ 100-66-3 ]
  • [ 256475-07-7 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
Stage #1: 4-trifluoromethylbenzoic acid; methoxybenzene With trifluoroacetic anhydride at 80℃; Stage #2: With boron trifluoride diethyl etherate at 80℃; Title compound not separated from byproducts;
  • 15
  • [ 455-19-6 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: Mg; I2 / diethyl ether / 2 h / Heating 1.2: 75 percent / tetrahydrofuran / Heating 2.1: 70 percent / Jones reagent / acetone / 0 °C
Multi-step reaction with 3 steps 1: 71 percent / pTSA / benzene / Heating 2: 94 percent Chromat. / methyl vinyl ketone / Ru3(CO)12 / acetone; dioxane / 1 h / Heating 3: aq. HCl / tetrahydrofuran / 12 h
Multi-step reaction with 2 steps 1.1: magnesium / tetrahydrofuran; ethylene dibromide / 2 h / Schlenk technique; Inert atmosphere; Reflux 1.2: 1 h / 0 °C / Schlenk technique; Inert atmosphere 2.1: 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione / dimethyl sulfoxide / 3 h / 20 °C / Schlenk technique
  • 16
  • [ 104-92-7 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: Mg; I2 / diethyl ether / 2 h / Heating 1.2: 75 percent / tetrahydrofuran / Heating 2.1: 70 percent / Jones reagent / acetone / 0 °C
  • 17
  • [ 6185-76-8 ]
  • 3,3,3-trideuterio-1-(p-methoxyphenyl)-1-[(p-trifluoromethyl)phenyl]-2-methylprop-1-ene [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 80 percent / activated Zn; I2 / benzene; diethyl ether / 48 h / Heating 2: p-toluenesulfonic acid / benzene / 70 °C 3: LiAlD4; AlCl3 / diethyl ether / 0 - 20 °C 4: 2,6-lutidine; LiCl; MeSO2Cl / dimethylformamide / 0 - 20 °C 5: LiAlD4 / tetrahydrofuran / 0 - 20 °C
  • 18
  • [ 6185-76-8 ]
  • 1,1-dideuterio-3-(p-methoxyphenyl)-3-[(p-trifluoromethyl)phenyl]-2-methylprop-2-en-1-yl chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 80 percent / activated Zn; I2 / benzene; diethyl ether / 48 h / Heating 2: p-toluenesulfonic acid / benzene / 70 °C 3: LiAlD4; AlCl3 / diethyl ether / 0 - 20 °C 4: 2,6-lutidine; LiCl; MeSO2Cl / dimethylformamide / 0 - 20 °C
  • 19
  • [ 6185-76-8 ]
  • methyl 3-[(p-trifluoromethyl)phenyl]-2-methyl-p-methoxycinnamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 80 percent / activated Zn; I2 / benzene; diethyl ether / 48 h / Heating 2: p-toluenesulfonic acid / benzene / 70 °C
  • 20
  • [ 6185-76-8 ]
  • [ 915750-79-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 80 percent / activated Zn; I2 / benzene; diethyl ether / 48 h / Heating 2: p-toluenesulfonic acid / benzene / 70 °C
  • 21
  • [ 6185-76-8 ]
  • [ 915750-81-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 80 percent / activated Zn; I2 / benzene; diethyl ether / 48 h / Heating 2: p-toluenesulfonic acid / benzene / 70 °C 3: LiAlD4; AlCl3 / diethyl ether / 0 - 20 °C
  • 22
  • [ 6185-76-8 ]
  • C18H14(2)H3F3O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: 80 percent / activated Zn; I2 / benzene; diethyl ether / 48 h / Heating 2: p-toluenesulfonic acid / benzene / 70 °C 3: LiAlD4; AlCl3 / diethyl ether / 0 - 20 °C 4: 2,6-lutidine; LiCl; MeSO2Cl / dimethylformamide / 0 - 20 °C 5: LiAlD4 / tetrahydrofuran / 0 - 20 °C 6: Methylene Blue; oxygen; galvinoxyl / 2,2,2-trifluoro-ethanol / 20 °C / Irradiation
  • 23
  • [ 6185-76-8 ]
  • C18H14(2)H3F3O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: 80 percent / activated Zn; I2 / benzene; diethyl ether / 48 h / Heating 2: p-toluenesulfonic acid / benzene / 70 °C 3: LiAlD4; AlCl3 / diethyl ether / 0 - 20 °C 4: 2,6-lutidine; LiCl; MeSO2Cl / dimethylformamide / 0 - 20 °C 5: LiAlD4 / tetrahydrofuran / 0 - 20 °C 6: Methylene Blue; oxygen; galvinoxyl / 2,2,2-trifluoro-ethanol / 20 °C / Irradiation
  • 24
  • 4-trifluoromethylbenzylidene-(3-methyl-pyridin-2-yl)-imine [ No CAS ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 94 percent Chromat. / methyl vinyl ketone / Ru3(CO)12 / acetone; dioxane / 1 h / Heating 2: aq. HCl / tetrahydrofuran / 12 h
  • 25
  • [ 455-19-6 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: diethyl ether 2: HCrO4
  • 26
  • [ 6185-76-8 ]
  • [ 429677-27-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: LiAlD4 / diethyl ether / Heating 2: HCl; CaCl2 / CH2Cl2 / -78 - 20 °C
  • 27
  • [ 6185-76-8 ]
  • C17H14(2)HF3O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: LiAlD4 / diethyl ether / Heating 2: pyridine / 14 h / Heating
  • 28
  • [ 6185-76-8 ]
  • (4-trifluoromethylphenyl)-(4'-methoxyphenyl)methyl-α-D 4-cyanophenyl ether [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: LiAlD4 / diethyl ether / Heating 2: HCl; CaCl2 / CH2Cl2 / -78 - 20 °C 3: tetrahydrofuran / 72 h / Heating
  • 29
  • [ 13139-86-1 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: diethyl ether 2: HCrO4
  • 30
  • [ 696-62-8 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: RhCl(COD)*P(n-Pr)3; K2CO3 / bis-(2-methoxy-ethyl) ether / 98 h / 160 °C 2: 6 N aq. HCl / 16 h / 20 °C
  • 31
  • [ 455-13-0 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: RhCl(COD)*P(n-Pr)3; K2CO3 / bis-(2-methoxy-ethyl) ether / 50 h / 160 °C 2: 6 N aq. HCl / 16 h / 20 °C
  • 32
  • [1-(4-Methoxy-phenyl)-meth-(E)-ylidene]-pyrazin-2-yl-amine [ No CAS ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: RhCl(COD)*P(n-Pr)3; K2CO3 / bis-(2-methoxy-ethyl) ether / 50 h / 160 °C 2: 6 N aq. HCl / 16 h / 20 °C
  • 33
  • Pyrazin-2-yl-[1-(4-trifluoromethyl-phenyl)-meth-(E)-ylidene]-amine [ No CAS ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: RhCl(COD)*P(n-Pr)3; K2CO3 / bis-(2-methoxy-ethyl) ether / 98 h / 160 °C 2: 6 N aq. HCl / 16 h / 20 °C
  • 34
  • [ 455-19-6 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: tetrahydrofuran / 12 h / 0 - 20 °C 2: 814 mg / Jones reagent / acetone / 2 h / Ambient temperature
  • 35
  • [ 13139-86-1 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: tetrahydrofuran / 12 h / 0 - 20 °C 2: 814 mg / Jones reagent / acetone / 2 h / Ambient temperature
  • 36
  • [ 6185-76-8 ]
  • [ 40474-01-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: n-BuLi, HMDS / tetrahydrofuran; hexane / 1.) -78 deg C, 10 min, 2.) -78 deg C to r.t., 30 min 2: n-BuLi / tetrahydrofuran; hexane / 0.5 h / -60 - 0 °C
  • 37
  • [ 6185-76-8 ]
  • [ 6185-72-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: (i) Mg, Et2O, (ii) /BRN= 1986752/, (iii) HCO2H 2: Br2 / acetic acid
  • 38
  • [ 455-19-6 ]
  • [ 5720-07-0 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
70% With tri-tert-butyl phosphine; potassium carbonate; acetone In 1,4-dioxane; toluene at 20 - 80℃;
64% With 3,3-dimethyl-butan-2-one; dichlorotricarbonylruthenium(II) dimer; potassium phosphate tribasic trihydrate; tri tert-butylphosphoniumtetrafluoroborate In water; toluene at 100℃; for 24h; Inert atmosphere;
  • 39
  • [ 6185-76-8 ]
  • [ 104-94-9 ]
  • 4-methoxy-N-[(4-methoxyphenyl)-(4-trifluoromethylphenyl)methylene]aniline [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% With titanium tetrachloride In diethyl ether; dichloromethane at 0℃; Reflux;
  • 40
  • [ 6185-76-8 ]
  • [ 6431-99-8 ]
YieldReaction ConditionsOperation in experiment
86% With pyridine; hydroxylamine hydrochloride at 20℃;
  • 41
  • [ 1269230-69-4 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
25.1 mg With hydrogenchloride; water In tetrahydrofuran at 20℃; for 1h;
  • 42
  • C26H36BF3O4Si [ No CAS ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; water In tetrahydrofuran at 20℃; for 1h;
  • 43
  • C29H42BF3O4Si [ No CAS ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; water In tetrahydrofuran at 20℃; for 1h;
  • 44
  • [ 501374-30-7 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: hexane / 3.5 h / 20 °C / Molecular sieve; Inert atmosphere; UV-irradiation 2: hydrogenchloride; water / tetrahydrofuran / 1 h / 20 °C
Multi-step reaction with 2 steps 1: hexane / 12 h / 20 °C / Molecular sieve; Inert atmosphere; UV-irradiation 2: hydrogenchloride; water / tetrahydrofuran / 1 h / 20 °C
  • 45
  • [ 6185-76-8 ]
  • C18H15F3O2 [ No CAS ]
  • C18H15F3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: tetrahydrofuran / 16.08 h / 20 - 60 °C / Inert atmosphere 2: oxygen; cesium acetate; palladium dichloride / N,N-dimethyl acetamide; acetonitrile / 16.17 h / 20 - 80 °C / Large scale reaction
  • 46
  • [ 6185-76-8 ]
  • [ 13291-18-4 ]
  • [ 1312211-12-3 ]
YieldReaction ConditionsOperation in experiment
83% In tetrahydrofuran at 20 - 60℃; for 16.0833h; Inert atmosphere;
  • 47
  • [ 402-43-7 ]
  • [ 123-11-5 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
80% Stage #1: p-trifluoromethylphenyl bromide With magnesium In tetrahydrofuran at 20℃; for 1h; Stage #2: 4-methoxy-benzaldehyde In tetrahydrofuran at 0 - 20℃; for 2h; Stage #3: With 1,3-Diiodo-5,5-dimethyl-2,4-imidazolidinedione; potassium carbonate In tetrahydrofuran; <i>tert</i>-butyl alcohol for 23h; Reflux; Darkness; 4.1.1. Typical experimental procedure for one-pot conversion of bromides into ketones (1) General procedure: [Using Mg turnings]: A solution of p-bromotoluene (1112 mg, 6.5 mmol) in dry THF (4 mL) was added dropwise to Mg turnings (182 mg 7.5 mmol) in THF (6 mL) at room temperature and then, the mixture was stirred at room temperature for 1 h. A solution of p-chlorobenzaldehyde (703 mg, 5.0 mmol) in THF (5 mL) was added to the mixture at 0 °C and the obtained mixture was stirred at room temperature for 2 h. Then, DIH (1520 mg, 4.0 mmol), K2CO3 (1451 mg, 10.5 mmol), and t-BuOH (15 mL) were added and the obtained mixture was stirred for 20 h at refluxing conditions. The reaction mixture was quenched with satd aq Na2SO3 (10 mL) and was extracted with CHCl3 (3×25 mL). The organic layer was washed with brine and dried over Na2SO4. Purification by short column chromatography (silica gel; hexane/CHCl3=1:1) yielded p-chlorophenyl p-tolyl ketone (934 mg, 81%).
79% Stage #1: p-trifluoromethylphenyl bromide With magnesium In tetrahydrofuran at 20℃; for 3h; Inert atmosphere; Stage #2: 4-methoxy-benzaldehyde In tetrahydrofuran at -72 - 20℃; for 4h; Inert atmosphere; Stage #3: With silica gel; pyridinium chlorochromate In dichloromethane at 20℃; for 14h;
45% With tetrakis(tetrabutylammonium)decatungstate(VI); palladium diacetate; sodium carbonate; bis[2-(diphenylphosphino)phenyl] ether In acetone at 20℃; for 48h; Irradiation;
  • 48
  • [ 104-92-7 ]
  • [ 455-18-5 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
87% Stage #1: 1-bromo-4-methoxy-benzene With magnesium; ethylene dibromide In tetrahydrofuran at 0 - 20℃; for 1.5h; Stage #2: 4-CF3C6H4CN In tetrahydrofuran at 0 - 70℃; for 3h; Stage #3: With hydrogenchloride; water In tetrahydrofuran at 90℃; for 3h;
  • 49
  • [ 941-55-9 ]
  • [ 6185-76-8 ]
  • [ 1607017-94-6 ]
YieldReaction ConditionsOperation in experiment
With bis[dichloro(pentamethylcyclopentadienyl)iridium(III)]; lithium carbonate; acetic acid; silver(I) triflimide In 1,2-dichloro-ethane at 20℃; for 12h; Inert atmosphere;
  • 50
  • [ 6185-76-8 ]
  • [ 1219454-89-3 ]
  • [ 1638192-44-5 ]
YieldReaction ConditionsOperation in experiment
64% Stage #1: (4-methoxyphenyl)(4-(trifluoromethyl)phenyl)methanone; 2-((difluoromethyl)sulfonyl)pyridine With lithium hexamethyldisilazane In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide; N,N-dimethyl-formamide at -60℃; for 1.08333h; Inert atmosphere; Schlenk technique; Stage #2: With hydrogenchloride In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide; water; N,N-dimethyl-formamide at -60 - 130℃; Inert atmosphere; Schlenk technique;
  • 51
  • [ 4181-97-9 ]
  • [ 128796-39-4 ]
  • [ 10355-12-1 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
1: 11 %Spectr. 2: 8 %Spectr. With bis(1,5-cyclooctadiene)nickel (0); caesium carbonate; tricyclohexylphosphine In toluene for 24h; Inert atmosphere; Glovebox; Reflux;
  • 52
  • [ 128796-39-4 ]
  • [ 123-11-5 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
40% With dirhodium tetraacetate; tributylphosphine; potassium carbonate In water at 90℃; for 24h; Inert atmosphere; Sealed tube;
  • 53
  • [ 181308-89-4 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
68% With oxygen; copper(II) oxide; silver(l) oxide; sodium t-butanolate In N,N-dimethyl-formamide at 20 - 150℃; Schlenk technique; chemoselective reaction;
  • 54
  • 1-(4-(trifluoromethyl)benzoyl)piperidine-2,6-dione [ No CAS ]
  • [ 93296-09-4 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
85% Stage #1: 1-(4-(trifluoromethyl)benzoyl)piperidine-2,6-dione With bis(triphenylphosphine)nickel(II) chloride In diethyl ether at 23℃; for 0.0833333h; Inert atmosphere; Schlenk technique; Stage #2: 4-methoxyphenylzinc chloride In tetrahydrofuran; diethyl ether at 23℃; for 12h; Inert atmosphere; Schlenk technique; chemoselective reaction;
  • 55
  • [ 329-15-7 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: triethylamine; dmap / dichloromethane / 0 - 23 °C / Inert atmosphere 2.1: bis(triphenylphosphine)nickel(II) chloride / diethyl ether / 0.08 h / 23 °C / Inert atmosphere; Schlenk technique 2.2: 12 h / 23 °C / Inert atmosphere; Schlenk technique
Multi-step reaction with 2 steps 1: dmap; triethylamine / dichloromethane / 0 - 20 °C / Inert atmosphere 2: (3-phenylallyl)(chloro)-[1,3-bis(2,6-diisopropylphenyl)-4,5-dihydroimidazol-2-ylidene]palladium(II); potassium phosphate; water / tetrahydrofuran / 2 h / 90 °C / Inert atmosphere; Sealed tube; Schlenk technique
Multi-step reaction with 2 steps 1: triethylamine; dmap / dichloromethane / 0 - 23 °C / Inert atmosphere 2: bis(triphenylphosphine)nickel(II) chloride / tetrahydrofuran; hexane; diethyl ether / 12 h / 23 °C / Inert atmosphere; Schlenk technique
Multi-step reaction with 2 steps 1: trimethylamine; dmap / dichloromethane / 0 - 20 °C / Inert atmosphere 2: palladium diacetate; tricyclohexylphosphine; potassium phosphate / toluene / 4 h / 110 °C / Inert atmosphere; Sealed tube
Multi-step reaction with 2 steps 1.1: n-butyllithium / tetrahydrofuran; hexane / 0.17 h / -78 °C / Inert atmosphere 1.2: 3 h / 20 °C / Inert atmosphere 2.1: bis(1,5-cyclooctadiene)nickel (0); potassium phosphate; 1,1'-((2,4,6-trimethyl-1,3-phenylene)bis(methylene))bis(3-(2,6-diisopropylphenyl)-1H-imidazol-3-ium) chloride / water; toluene / 20 h / 60 °C / Inert atmosphere; Darkness; Sealed tube
Multi-step reaction with 2 steps 1: triethylamine; dmap / dichloromethane / 0 - 20 °C 2: potassium carbonate; palladium diacetate / water / 6 h / 20 °C / Green chemistry
Multi-step reaction with 2 steps 1.1: triethylamine / dichloromethane / 1 h / 0 - 25 °C / Inert atmosphere 2.1: n-butyllithium / tetrahydrofuran / 0.08 h / -78 °C / Inert atmosphere 2.2: 0.75 h / -78 - 25 °C / Inert atmosphere

  • 56
  • [ 104-92-7 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: n-butyllithium / hexane / 1 h / -78 °C / Schlenk technique 1.2: 0.5 h / -78 - 23 °C / Schlenk technique 2.1: bis(triphenylphosphine)nickel(II) chloride / diethyl ether / 0.08 h / 23 °C / Inert atmosphere; Schlenk technique 2.2: 12 h / 23 °C / Inert atmosphere; Schlenk technique
Multi-step reaction with 2 steps 1.1: n-butyllithium / tetrahydrofuran; hexane / 1 h / -78 °C / Inert atmosphere; Schlenk technique 1.2: -78 - 23 °C / Inert atmosphere; Schlenk technique 2.1: bis(triphenylphosphine)nickel(II) chloride / tetrahydrofuran; hexane; diethyl ether / 12 h / 23 °C / Inert atmosphere; Schlenk technique
Multi-step reaction with 2 steps 1.1: magnesium / tetrahydrofuran; ethylene dibromide / 2 h / Schlenk technique; Inert atmosphere; Reflux 1.2: 1 h / 0 °C / Schlenk technique; Inert atmosphere 2.1: 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione / dimethyl sulfoxide / 3 h / 20 °C / Schlenk technique
  • 57
  • C7H4ClF3Zn*LiCl*MgCl2 [ No CAS ]
  • [ 100-07-2 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
62% With iron(II) chloride In tetrahydrofuran at 50℃; for 3h; Inert atmosphere; Schlenk technique;
  • 58
  • [ 455-18-5 ]
  • [ 3471-32-7 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
42% With [2,2]bipyridinyl; water; oxygen; palladium diacetate; trifluoroacetic acid In 1,4-dioxane at 90℃; for 24h;
  • 59
  • [ 4181-97-9 ]
  • [ 128796-39-4 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
94% With [(η3-1-tBu-indenyl)Pd(1,3-bis(2,6-diisopropylphenyl)-1,3-dihydro-2H-imidazol-2-ylidene)(Cl)]; potassium carbonate In tetrahydrofuran at 23℃; for 15h;
30% With potassium phosphate; (3-phenylallyl)(chloro)-[1,3-bis(2,6-diisopropylphenyl)-4,5-dihydroimidazol-2-ylidene]palladium(II); water In tetrahydrofuran at 90℃; for 2h; Inert atmosphere; Sealed tube; Schlenk technique;
  • 60
  • [ 100-07-2 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: dmap; triethylamine / toluene / 50 °C / Inert atmosphere 2: (3-phenylallyl)(chloro)-[1,3-bis(2,6-diisopropylphenyl)-4,5-dihydroimidazol-2-ylidene]palladium(II); potassium phosphate; water / tetrahydrofuran / 2 h / 90 °C / Inert atmosphere; Sealed tube; Schlenk technique
Multi-step reaction with 2 steps 1: triethylamine; dmap / dichloromethane / 0 - 20 °C 2: potassium carbonate; palladium diacetate / water / 6 h / 20 °C / Green chemistry
  • 61
  • [ 5720-07-0 ]
  • [ 106376-16-3 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
98% With [(η3-1-tBu-indenyl)Pd(1,3-bis(2,6-diisopropylphenyl)-1,3-dihydro-2H-imidazol-2-ylidene)(Cl)]; potassium carbonate In tetrahydrofuran at 23℃; for 15h;
97% With potassium phosphate; (3-phenylallyl)(chloro)-[1,3-bis(2,6-diisopropylphenyl)-4,5-dihydroimidazol-2-ylidene]palladium(II); water In tetrahydrofuran at 90℃; for 2h; Inert atmosphere; Sealed tube; Schlenk technique;
64% With C40H52ClN2Pd; potassium hydroxide In tetrahydrofuran; water at 20℃; for 6h; Glovebox;
  • 62
  • [ 402-43-7 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: magnesium / tetrahydrofuran / 0.5 h / 20 °C / Dean-Stark 1.2: -78 °C / Dean-Stark 2.1: sodium hydroxide / water; toluene / Reflux 3.1: tetrakis(triphenylphosphine) palladium(0) / water; toluene / 24 h / 60 °C / Inert atmosphere
Multi-step reaction with 2 steps 1.1: iodine; magnesium / tetrahydrofuran / -78 °C / Inert atmosphere; Schlenk technique 1.2: 4 h / -78 - 20 °C / Inert atmosphere; Schlenk technique 2.1: pyridinium chlorochromate; silica gel / dichloromethane / 20 °C / Inert atmosphere; Schlenk technique
  • 63
  • sodium (4-trifluoromethylphenyltrihydroxyborate) [ No CAS ]
  • [ 100-07-2 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
82% With tetrakis(triphenylphosphine) palladium(0) In water; toluene at 60℃; for 24h; Inert atmosphere; 4.1.2 General procedure for the Suzuki-Miyaura acylation reactions General procedure: The corresponding borate salt (1mmol), Pd(PPh3)4 (0.01mmol, 11.56mg), degassed toluene (2.0mL), degassed water (0.50mL) were place in a 50mL round-bottomed flask with a magnetic stirrer bar and a rubber septum. The content of the flask was kept under argon while acyl chloride (1.10mmol), dissolved in degassed toluene (1.0mL), was added dropwise via a syringe and the flask was heated to 60°C on the oil bath. After 24h, the reaction mixture was filtered and solvent removed under vacue. The resulting residue was dissolved in DCM and was purified using flash-column chromatography or centrifugal preparative thin-layer chromatography (chromatotron) using Hexane: Ethyl acetate (9:1) as an eluent.
  • 64
  • [ 128796-39-4 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium hydroxide / water; toluene / Reflux 2: tetrakis(triphenylphosphine) palladium(0) / water; toluene / 24 h / 60 °C / Inert atmosphere
  • 65
  • 1-(4-(trifluoromethyl)benzoyl)pyrrolidine-2,5-dione [ No CAS ]
  • [ 93296-09-4 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
82% With bis(triphenylphosphine)nickel(II) chloride In tetrahydrofuran; diethyl ether; hexane at 23℃; for 12h; Inert atmosphere; Schlenk technique; chemoselective reaction; General Procedure for Negishi Cross-Coupling of Amides. General procedure: An oven-dried vial equipped with a stir bar was charged with an amide substrate (neat, 1.0 equiv) and Ni(PPh3)2Cl2 (0.05 equiv), placed under a positive pressure of argon, and subjected to three evacuation/backfilling cycles under vacuum. Diethyl ether (0.20 M) was added with vigorous stirring at room temperature and the reaction was stirred at room temperature for 5 min. A solution of arylzinc reagent (THF solution, 1.5 equiv) was added with vigorous stirring and the reaction mixture was stirred for the indicated time at 23 °C. After the indicated time, the reaction mixture was diluted with HCl (0.1 N, 10 mL), the aqueous layer was extracted with EtOAc (3 x 20 mL), organic layers were combined, dried, filtered and concentrated. The sample was analyzed by 1H NMR (CDCl3, 500 MHz) and GC-MS to obtain conversion, yield and selectivity using internal standard and comparison with authentic samples. Purification by chromatography on silica gel (hexanes/EtOAc) afforded the title product.
  • 66
  • tert-butyl (4-methoxybenzoyl)(phenyl)carbamate [ No CAS ]
  • [ 128796-39-4 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
98% With (3-phenylallyl)(chloro)-[1,3-bis(2,6-diisopropylphenyl)-4,5-dihydroimidazol-2-ylidene]palladium(II); water; potassium carbonate In 2-methyltetrahydrofuran at 23℃; for 15h; Inert atmosphere; Schlenk technique; Green chemistry; chemoselective reaction;
95% With [(η3-1-tBu-indenyl)Pd(1,3-bis(2,6-diisopropylphenyl)-1,3-dihydro-2H-imidazol-2-ylidene)(Cl)]; potassium carbonate In tetrahydrofuran at 23℃; for 15h;
  • 67
  • [ 5720-07-0 ]
  • tert-butyl phenyl(4-(trifluoromethyl)benzoyl)carbamate [ No CAS ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
95% With (3-phenylallyl)(chloro)-[1,3-bis(2,6-diisopropylphenyl)-4,5-dihydroimidazol-2-ylidene]palladium(II); water; potassium carbonate In 2-methyltetrahydrofuran at 23℃; for 15h; Inert atmosphere; Schlenk technique; Green chemistry; chemoselective reaction;
94% With [(η3-1-tBu-indenyl)Pd(1,3-bis(2,6-diisopropylphenyl)-1,3-dihydro-2H-imidazol-2-ylidene)(Cl)]; potassium carbonate In tetrahydrofuran at 23℃; for 15h;
  • 68
  • [ 5720-07-0 ]
  • 1-(4-(trifluoromethyl)benzoyl)pyrrolidine-2,5-dione [ No CAS ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
98% With potassium phosphate; palladium diacetate; tricyclohexylphosphine In toluene at 110℃; for 4h; Inert atmosphere; Sealed tube; General Procedures for the synthesis of products 3aa-3an, 3ba-3la General procedure: In an oven-dried Teflon septum screw-capped tube (15 mL), add N-Acylsuccinimides (0.2 mmol), Aryl boronic acid (0.24 mmol, 1.2 equiv), K3PO4 (0.4 mmol, 2 eqiuv), Pd(OAc)2 (2.24 mg, 0.01 mmol), PCy3 (11.22 mg, 0.04 mmol), toluene (2.0 ml) The tube was then charged with nitrogen. The reaction was monitored by TLC. The reaction was then heated to 110 and stirred for 4 h. After cooling to room temperature, the solvents were removed, the crude product was purified by silica gel column chromatography using (petroleum ether/ethyl acetate = 20:1) as eluent.
  • 69
  • [ 213596-33-9 ]
  • (1H-pyrrol-1-yl)(4-(trifluoromethyl)phenyl)methanone [ No CAS ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
89% With bis(1,5-cyclooctadiene)nickel (0); potassium phosphate; 1,1'-((2,4,6-trimethyl-1,3-phenylene)bis(methylene))bis(3-(2,6-diisopropylphenyl)-1H-imidazol-3-ium) chloride In water; toluene at 60℃; for 20h; Inert atmosphere; Darkness; Sealed tube;
  • 70
  • C23H20F3NO3S [ No CAS ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
98% With oxygen; caesium carbonate In toluene Inert atmosphere;
  • 71
  • [ 123-91-1 ]
  • [ 6185-76-8 ]
  • C19H16BrF3N2Ni [ No CAS ]
  • 2-(4-(trifluoromethyl)phenyl)-1,4-dioxane [ No CAS ]
  • C12H12BrN2Ni [ No CAS ]
  • C15H12F3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 25℃; for 0.5h; Inert atmosphere; Irradiation; Schlenk technique;
  • 72
  • [ 123-11-5 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: iodine; magnesium / tetrahydrofuran / -78 °C / Inert atmosphere; Schlenk technique 1.2: 4 h / -78 - 20 °C / Inert atmosphere; Schlenk technique 2.1: pyridinium chlorochromate; silica gel / dichloromethane / 20 °C / Inert atmosphere; Schlenk technique
  • 73
  • 4-methoxy-N-phenyl-N-((trifluoromethyl)sulfonyl)benzamide [ No CAS ]
  • [ 128796-39-4 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
85% With [1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](3-chloropyridyl)palladium(ll) dichloride; potassium carbonate In tetrahydrofuran; water at 40℃; for 15h; Inert atmosphere; Schlenk technique; chemoselective reaction;
  • 74
  • [ 6185-76-8 ]
  • N-(4-methoxyphenyl)-1-(4-(trifluoromethyl)phenyl)-1H-tetrazol-5-amine [ No CAS ]
  • 1-(4-methoxyphenyl)-N-(4-(trifluoromethyl)phenyl)-1H-tetrazol-5-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
1: 26% 2: 49% With trifluorormethanesulfonic acid; trimethylsilylazide In dichloromethane at 20℃; for 5h; Inert atmosphere; regioselective reaction;
  • 75
  • C7H7ClMgO*ClLi [ No CAS ]
  • N,N-di-Boc-4-methoxybenzamide [ No CAS ]
  • N,N-(Boc)<SUB>2-</SUB>4-(trifluoromethyl)benzamide [ No CAS ]
  • [ 90-96-0 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
1: 7% 2: 70% In tetrahydrofuran at -20℃; for 0.5h; Inert atmosphere; Schlenk technique; chemoselective reaction;
  • 76
  • [ 696-62-8 ]
  • [ 128796-39-4 ]
  • [ 13007-92-6 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
85% With sodium t-butanolate; In N,N-dimethyl acetamide; at 80℃; for 0.25h; General procedure: Aryl halide (1.0 mmol), arylboronic acid (1.1 mmol),t-BuONa (2.0 mmol), SBA-16/DFMP-Pd (0.0026 g,0.2 mol%), and Cr(CO)6 (0.5 mmol, 0.11 g) in DMA(3.0mL) was stirred in a flask at 80C. The reaction progress was monitored by thin layer chromatography (TLC).Upon the reaction’s completion, the mixture was allowed to cool down to room temperature and then filtered and washed with H2Oand ethyl acetate. The organic fraction was separated,dried over anhydrous Na2SO4 and then the solvent was removed using a rotary evaporator. Further purification was performed on silica gel column chromatography to afford the pure products.
  • 77
  • 1-(4-(trifluoromethyl)benzoyl)pyrrolidine-2,5-dione [ No CAS ]
  • potassium 4-(methoxy)phenyltrifluoroborate [ No CAS ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
93% With palladium diacetate; potassium carbonate In water at 20℃; for 6h; Green chemistry;
  • 78
  • [ 6343-26-6 ]
  • potassium 4-(trifluoromethyl)phenyltrifluoroborate [ No CAS ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
68% With palladium diacetate; potassium carbonate In water at 20℃; for 6h; Green chemistry;
  • 79
  • [ 455-24-3 ]
  • [ 13139-86-1 ]
  • [ 6185-76-8 ]
YieldReaction ConditionsOperation in experiment
85% Stage #1: 4-trifluoromethylbenzoic acid With tert-butylmagnesium chloride In tetrahydrofuran; toluene at 0℃; for 0.25h; Inert atmosphere; Stage #2: 4-methoxyphenyl magnesium bromide With diisopropylaminomagnesium chloride lithium chloride In tetrahydrofuran; toluene at 0 - 20℃; for 3.25h; Inert atmosphere; Sonication;
  • 80
  • [ 6185-76-8 ]
  • 1-(diazo(4-(trifluoromethyl)phenyl)methyl)-4-methoxybenzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: hydrazine hydrate; acetic acid / ethanol / 12 h / Reflux; Schlenk technique 2: magnesium sulfate; manganese(IV) oxide / dichloromethane / 0 - 20 °C / Inert atmosphere; Schlenk technique
Multi-step reaction with 2 steps 1: hydrazine hydrate; acetic acid / ethanol / 12 h / Schlenk technique; Reflux 2: magnesium sulfate; manganese(IV) oxide / dichloromethane / 1 h / 0 °C / Schlenk technique
  • 82
  • [ 6185-76-8 ]
  • (-)-((4-methoxyphenyl)(4-(trifluoromethyl)phenyl)methyl)dimethyl(phenyl)silane [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: hydrazine hydrate; acetic acid / ethanol / 12 h / Reflux; Schlenk technique 2: magnesium sulfate; manganese(IV) oxide / dichloromethane / 0 - 20 °C / Inert atmosphere; Schlenk technique 3: tetrakis[(S)-5,5'-diphenyl-1,1'-spirobiindanyl-7,7'-diylphosphate] dirhodium (II) / dichloromethane / 0.05 h / 0 °C / Schlenk technique; Inert atmosphere
  • 83
  • [ 6185-76-8 ]
  • C15H10(2)HF3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
99% With tetrakis(tetrabutylammonium)decatungstate(VI); 2,4,6-Triisopropylthiophenol; water-d2 In acetonitrile Irradiation;
  • 84
  • [ 6185-76-8 ]
  • C30H24F6O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% Stage #1: (4-methoxyphenyl)(4-(trifluoromethyl)phenyl)methanone With 4-pyridinecarboxylic acid, methyl ester; bis(pinacol)diborane at 20℃; for 1h; Inert atmosphere; Reflux; Stage #2: With potassium hydrogen difluoride at 20℃; for 3h; Inert atmosphere;
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