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[ CAS No. 41818-96-6 ] {[proInfo.proName]}

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Chemical Structure| 41818-96-6
Chemical Structure| 41818-96-6
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Product Details of [ 41818-96-6 ]

CAS No. :41818-96-6 MDL No. :MFCD14525527
Formula : C9H9F3 Boiling Point : -
Linear Structure Formula :- InChI Key :BGURHJHQZVSCHL-UHFFFAOYSA-N
M.W : 174.16 Pubchem ID :20148825
Synonyms :

Calculated chemistry of [ 41818-96-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.38
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 3.54
Log Po/w (WLOGP) : 4.47
Log Po/w (MLOGP) : 3.98
Log Po/w (SILICOS-IT) : 3.75
Consensus Log Po/w : 3.62

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.45
Solubility : 0.0612 mg/ml ; 0.000352 mol/l
Class : Soluble
Log S (Ali) : -3.22
Solubility : 0.104 mg/ml ; 0.000596 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.05
Solubility : 0.0154 mg/ml ; 0.0000883 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.07

Safety of [ 41818-96-6 ]

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 [ 41818-96-6 ]

* 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 [ 41818-96-6 ]

[ 41818-96-6 ] Synthesis Path-Downstream   1~24

  • 1
  • [ 542-88-1 ]
  • [ 41818-96-6 ]
  • [ 41818-98-8 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid
  • 2
  • [ 41818-96-6 ]
  • [ 42175-45-1 ]
YieldReaction ConditionsOperation in experiment
With nitric acid at 180℃;
  • 3
  • [ 3360-57-4 ]
  • [ 41818-96-6 ]
YieldReaction ConditionsOperation in experiment
With copper In quinoline at 250℃;
  • 4
  • [ 576-22-7 ]
  • [ 2923-18-4 ]
  • [ 41818-96-6 ]
YieldReaction ConditionsOperation in experiment
87% With 1-Methylpyrrolidine; copper(l) iodide at 160℃; for 60h;
With copper(l) iodide In 1-methyl-pyrrolidin-2-one at 160℃;
  • 5
  • [ 41818-96-6 ]
  • [ 238074-65-2 ]
YieldReaction ConditionsOperation in experiment
50% With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane for 2h; Heating;
  • 6
  • [ 41818-96-6 ]
  • [ 84796-70-3 ]
  • [ 80245-28-9 ]
  • [ 78164-31-5 ]
YieldReaction ConditionsOperation in experiment
In acetonitrile for 1.33333h; Irradiation;
  • 7
  • [ 80245-28-9 ]
  • [ 41818-96-6 ]
  • [ 78164-31-5 ]
YieldReaction ConditionsOperation in experiment
In acetonitrile for 0.333333h; Irradiation;
  • 8
  • [ 78164-31-5 ]
  • [ 41818-96-6 ]
  • [ 80245-28-9 ]
  • [ 86845-29-6 ]
YieldReaction ConditionsOperation in experiment
In acetonitrile for 11.0833h; Irradiation;
  • 9
  • [ 41818-96-6 ]
  • [ 207556-33-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 50 percent / NBS, AIBN / CCl4 / 2 h / Heating 2: 76 percent / acetone / 2 h / Heating
  • 10
  • [ 41818-96-6 ]
  • [ 393-05-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: aq. H2SO4 2: aq. HNO3 3: aq. KOH, KMnO4 4: SF4 / 100 - 220 °C 5: SO3/H2SO4 / 120 °C 6: Cu / quinoline / 180 - 200 °C
  • 11
  • [ 41818-96-6 ]
  • [ 41818-99-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: aq. H2SO4 2: aq. HNO3
  • 12
  • [ 41818-96-6 ]
  • [ 41819-03-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: aq. H2SO4 2: aq. HNO3 3: aq. KOH, KMnO4 4: SF4 / 100 - 220 °C 5: aq. NH3 / 130 °C 6: P2O5
  • 13
  • [ 41818-96-6 ]
  • [ 41819-02-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: aq. H2SO4 2: aq. HNO3 3: aq. KOH, KMnO4 4: SF4 / 100 - 220 °C 5: aq. NH3 / 130 °C
  • 14
  • [ 41818-96-6 ]
  • [ 41819-04-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: aq. H2SO4 2: aq. HNO3 3: aq. KOH, KMnO4 4: SF4 / 100 - 220 °C 5: SO3/H2SO4 / 120 °C
  • 15
  • [ 41818-96-6 ]
  • [ 41819-01-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: aq. H2SO4 2: aq. HNO3 3: aq. KOH, KMnO4 4: SF4 / 100 - 220 °C
  • 16
  • [ 41818-96-6 ]
  • [ 41819-00-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: aq. H2SO4 2: aq. HNO3 3: aq. KOH, KMnO4
  • 17
  • [ 608-28-6 ]
  • potassium trimethoxy(trifluoromethyl)boranuide [ No CAS ]
  • [ 41818-96-6 ]
YieldReaction ConditionsOperation in experiment
59% With copper(l) iodide; 1,10-Phenanthroline In dimethyl sulfoxide at 60℃; for 16h; Inert atmosphere;
  • 18
  • [ 608-28-6 ]
  • (1,10-phenanthroline)(trifluoromethyl)copper (I) [ No CAS ]
  • [ 41818-96-6 ]
YieldReaction ConditionsOperation in experiment
87 %Spectr. In N,N-dimethyl-formamide at 20℃; for 18h; Inert atmosphere;
  • 19
  • [ 81290-20-2 ]
  • [ 108-38-3 ]
  • [ 41818-96-6 ]
  • [ 93841-19-1 ]
  • [ 86845-29-6 ]
YieldReaction ConditionsOperation in experiment
With potassium fluoride; silver trifluoromethanesulfonate In 1,2-dichloro-ethane at 85℃; for 24h; Inert atmosphere; Darkness;
YieldReaction ConditionsOperation in experiment
70% Stage #1: With copper(l) iodide; 1,10-Phenanthroline; N,N-dimethyl acetamide In dimethyl sulfoxide for 0.5h; Stage #2: In dimethyl sulfoxide at 60℃; for 16h; 25 Example 22 Preparation of 4-(trifluoromethyl)bromobenzene General procedure: To a 10 mL branched flask was added potassium 4-methyl-1- (trifluoromethyl) -2,6,7-trioxa-1-borabicyclo [2.2.2] octane-1-id ) (354 mg, 1.5 mmol), copper (I) iodide (19.0 mg, 0.1 mmol) and 1,10-phenanthroline (18.0 mg, 0.1 mmol) DMSO / DMA mixed solvent (4/1, 2 mL) was added and stirred for 30 minutes. Thereafter, 4-iodobromobenzene (141 mg, 0.5 mmol) was added, and the reaction was carried out at 60 ° C. for 16 hours. After completion of the reaction, the mixture was cooled to room temperature, extracted with diethyl ether, washed with saturated brine, dried over magnesium sulfate, filtered and concentrated to give a crude product. The obtained crude product was analyzed by NMR to find that the objective product 4- (trifluoromethyl) bromobenzene was produced at a yield of 88%. 19 F-NMR (376 MHz, CDCl 3): δ = -63.2 (s, 3 F).
87 %Spectr.
  • 21
  • [ 1246013-66-0 ]
  • [ 81290-20-2 ]
  • [ 41818-96-6 ]
YieldReaction ConditionsOperation in experiment
46 %Spectr. Stage #1: 1-(2,6-dimethylphenyl)-3,3-diisopropyltriaz-1-ene With methyl iodide at 110℃; Inert atmosphere; Stage #2: (trifluoromethyl)trimethylsilane With potassium fluoride; copper(l) iodide In 1-methyl-pyrrolidin-2-one at 60℃; for 16h; Inert atmosphere;
  • 22
  • [ 608-28-6 ]
  • [ 81290-20-2 ]
  • [ 41818-96-6 ]
YieldReaction ConditionsOperation in experiment
27 %Chromat. With potassium fluoride; copper(l) iodide; 1,10-Phenanthroline; Trimethyl borate In dimethyl sulfoxide at 60℃; for 5h; Inert atmosphere;
  • 23
  • [ 93683-27-3 ]
  • [ 108-38-3 ]
  • [ 41818-96-6 ]
  • [ 93841-19-1 ]
  • [ 86845-29-6 ]
YieldReaction ConditionsOperation in experiment
In 1,2-dichloro-ethane at 90℃; for 24h; Inert atmosphere; Overall yield = 75 %Spectr.; regioselective reaction;
  • 24
  • [ 421-83-0 ]
  • [ 108-38-3 ]
  • [ 41818-96-6 ]
  • [ 93841-19-1 ]
  • [ 86845-29-6 ]
YieldReaction ConditionsOperation in experiment
With N,N,N,N-tetraethylammonium tetrafluoroborate; triethylamine In acetonitrile Electrochemical reaction; Overall yield = 57 percentSpectr.;
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