630-580-1088 sales@ambeed.com
Structure Search

List Search MOL Search Structure Search

0
Chemistry
Boronic acids/esters >>1,3,2-DioxaborinaneAliphatic BoronsAromatic BoronsBCATBoric AcidsMIDA BoronatesOther BoronatesOther BoronsOxaborolesCatalysis Chemistry >>Achiral Crown LigandsC-H ActivationCarbon-Donor LigandsChiral Carbon LigandsChiral Crown LigandsChiral Olefin LigandsCross-CouplingCross-Coupling Using Transition Metal CatalystsDACH or Trost LigandsChemical Biology >>Conjugation Chemistry
GlycoscienceLinkers and CrosslinkersNucleic Acid ChemistryPEGylationPeptide ChemistryPhotolabile Protecting GroupHeterocyclic Building Blocks >>AcridinesAliphatic HeterocyclesAromatic HeterocyclesAzetidinesBenzimidazolesBenzisoxazolesBenzodioxansBenzofuransBenzothiazolesInorganic reagents >>Inorganic ReagentOrganic Building Blocks >>Acid AnhydridesAcyl ChloridesAlcohols
AldehydesAliphatic Chain HydrocarbonsAliphatic Cyclic HydrocarbonsAlkenesAlkylsAlkynesOrganometallic Reagents >>Grignard ReagentsOrganoarsenicOrganobismuthOrganoboronOrganogermaniumOrganolithiumOrganomercuryOrganosiliconOrganotinSpecialty Synthesis >>Enzyme-Mediated SynthesisFluorous SynthesisIonic LiquidsSolid Supported SynthesisStains and Dyes >>
Acid DyesAzoic DyesBasic DyesDirect DyesDisperse DyesDye IntermediatesMordant DyesOil DyesOther Stains and DyesSynthetic Reagents >>Acids and BasesC-C Bond FormationC-X Bond Formation (Halogen)C-X Bond Formation (Non-Halogen)Chelation and Complexation CompoundsCondensation AgentsCouplingDehydrating ReagentsFluorination Reagent
Pharmaceutical Intermediates
Analgesics >>BenzhydrocodoneBicifadineCapsaicinCelecoxibDebio-0827DexamethasoneElagolix SodiumEsketamine HydrochlorideIbuprofen SodiumAnesthetics >>CiprofolEsketamine HydrochlorideFospropofol Fospropofol DisodiumLevobupivacaine RemimazolamRemimazolam BesilateRemimazolam BesylateRopivacaineAnti-Addiction Agents >>Kakonein
Lofexidine HydrochlorideVarenicline Anti-inflammatory Agents >>ApremilastAsunaprevirATB-346 RelatedBalsalazide BaricitinibBencycloquidium BromideBudesonideCefiderocol Sulfate TosylateCeftaroline Fosamil AcetateAntibacterials >>AFN-1252 RelatedAlatrofloxacin Bedaquiline FumarateBesifloxacin BrilacidinCaspofungin AcetateCefiderocol Sulfate TosylateCefilavancinCeftaroline Fosamil
Anticonvulsants >>BrivaracetamCannabidiolEscitalopram OxalateEslicarbazepine Acetate RelatedFosphenytoinGabapentin EnacarbilJNJ-10234094LacosamideLevetiracetam RelatedAntidementia Agents >>Azeliragon RelatedDavunetideDonepezil HydrochlorideDonepezil RelatedEnsaculinFlorbetaben Flortaucipir F 18Flutemetamol IdalopirdineAntidepressants >>4-Chlorokynurenine
AgomelatineAgomelatine RelatedAllopregnanolone RelatedAmibegronAmitifadineAripiprazole RelatedBasimglurantBefloxatoneAntiemetics >>AprepitantAprepitant RelatedDolasetron RelatedDolasetron Mesylate HydrateFosaprepitant DimeglumineFosaprepitant RelatedOlanzapinePalonosetron RelatedPalonosetron HydrochlorideAntifungals >>Anidulafungin RelatedCabotegravirMore >>
Inhibitors/Agonists
ADC >>ADC AntibodyADC LinkerADC Linker with PayloadADC ToxinAntibody-Drug Conjugates (ADCs)Drug-Linker Conjugates for ADCAngiogenesis >>ALKBcr-AblBTKEGFRFAKFGFRFLT3HER2HIFAnti-infection >>3CLproAntibacterialAntibioticAntifungal
AntiparasiticAntiprotozoalAntiviralArenavirusBVDVApoptosis >>Apoptosis InducerBcl-2Bcl-6BRKc-Mycc-RETC/EBPCARDCaspaseAutophagy >>Atg4ATG4BATTECsAUTACsAutophagyBeclin1
FKBPLC3LRRK2Biochemical Reagent >>Cell Cycle >>AntifolateAPCAurora KinaseBUBCasein KinaseCdc25CDKChkCRISPR/Cas9Cytoskeleton >>ActinArp2/3 ComplexCYTHCytoplasmic DyneinDynaminFAKMore >>
Material Science
Aggregation-Induced Emission >>Other AIE BlocksTetraphenylethylene SeriesCOFs Linkers >>Aldehyde COFs LinkersAlkynyl COFs LinkersAmine COFs LinkersBoric COFs LinkersCyano COFs LinkersMultifunctional COFs linkersOther COFs linkersTriptycene SeriesElectronic Materials >>Battery MaterialsDye-Sensitized Solar Cell (DSSC) MaterialsElectronic MaterialLiquid Crystal (LC) MaterialsMolecular ConductorsOrganic Light-Emitting Diode (OLED) MaterialsOrganic Solar Cell (OPV) MaterialsOrganic Transistor (OFET) MaterialsPerovskite Solar Cell (PSC) MaterialsMagnetic Materials >>Magnetic Ionic LiquidsMagnetic MaterialMagnetic Metal Complexes
Organic Radicals Material Chemical Compounds >>Ligands for Functional Metal ComplexesLiquid Crystal (LC) Building BlocksPhthalocyanine Building BlocksPolymer and Macromolecule Semiconductor Building BlocksSmall Molecule Semiconductor Building BlocksSolubility Enhancing Reagents Supramolecular Host Materials MOF Ligands >>Carboxylic Acid MOF LigandsCarboxylic Acid Nitrogen-Containing Mixed MOF LigandsNitrogen-Containing MOF LigandsOther MOF LigandsNanomaterials >>Carbon NanomaterialsCeramic MembranesDendrimersGold NanoparticlesIron Oxide NanoparticlesMaterials by ApplicationMesoporous MaterialsMetals and Metal AlloysNano Minerals: NanoclaysOLED Materials >>Dopant
HostHTMOLED IntermediatesOther OLED related materialsOptical Materials >>Coumarin DyesCyanine and Squarylium DyesDCM DyesDipyrromethene DyesFluorescence MaterialsFluorescent ProbesHeat and Pressure Sensitive DyesNear-Infrared (NIR) DyesOrganic Non-Linear Optical (NLO) MaterialsOrganic Pigments >>Organic PigmentOther Materials >>Material OtherPolymer Science >>MonomersPolymer AdditivesPolymerization ReagentsPolymersResins
Contact Us
Home Cart 0 Sign in  
X
Chemistry
Organic Building Blocks
Benzene Compounds
(E)-1,1,1-Trifluoro-4-phenylbut-3-en-2-one
Chemistry
Organic Building Blocks
Benzene Compounds

[ CAS No. 86571-25-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 86571-25-7
Chemical Structure| 86571-25-7
Chemical Structure| 86571-25-7
Structure of 86571-25-7 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

For Research Only 120K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 86571-25-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 86571-25-7 ]

SDS Specification
Alternatived Products of [ 86571-25-7 ]
Product Citations

Product Details of [ 86571-25-7 ]

CAS No. :86571-25-7 MDL No. :MFCD00192532
Formula : C10H7F3O Boiling Point : -
Linear Structure Formula :- InChI Key :ADEYYFREIBSWFP-VOTSOKGWSA-N
M.W : 200.16 Pubchem ID :6006052
Synonyms :

Calculated chemistry of [ 86571-25-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.1
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.54
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 3.01
Log Po/w (WLOGP) : 3.98
Log Po/w (MLOGP) : 2.75
Log Po/w (SILICOS-IT) : 3.23
Consensus Log Po/w : 2.98

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.1
Solubility : 0.16 mg/ml ; 0.000801 mol/l
Class : Soluble
Log S (Ali) : -3.03
Solubility : 0.185 mg/ml ; 0.000927 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0943 mg/ml ; 0.000471 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 86571-25-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 86571-25-7 ]

* 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 [ 86571-25-7 ]

[ 86571-25-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 103-26-4 ]
  • [ 81290-20-2 ]
  • (E)-1,1,1-trifluoro-4-phenyl-3-buten-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% Stage #1: Methyl cinnamate; (trifluoromethyl)trimethylsilane With tetrabutyl ammonium fluoride In tetrahydrofuran; pentane at 0 - 20℃; for 18h; Inert atmosphere; Stage #2: With hydrogenchloride In tetrahydrofuran; water for 10h; Inert atmosphere;
85% With tetrabutyl ammonium fluoride In tetrahydrofuran; pentane for 24h; Ambient temperature;
68% Stage #1: Methyl cinnamate; (trifluoromethyl)trimethylsilane With tetrabutyl ammonium fluoride In tetrahydrofuran; hexane at 0 - 25℃; for 16h; Stage #2: With hydrogenchloride In tetrahydrofuran; water at 20 - 25℃; for 10h;
68% With tetrabutyl ammonium fluoride In tetrahydrofuran; hexane at 0 - 20℃; for 16h;
84 % Spectr. Stage #1: Methyl cinnamate; (trifluoromethyl)trimethylsilane With tetrabutylammonium acetate In toluene at 0 - 20℃; for 1h; Stage #2: With hydrogenchloride In tetrahydrofuran; toluene

Reference： [1]Sanz-Marco, Amparo; Blay, Gonzalo; Muñoz, M. Carmen; Pedro, José R. [Chemical Communications, 2015, vol. 51, # 43, p. 8958 - 8961]
[2]Wiedemann, Juergen; Heiner, Thomas; Mloston, Gregorz; Prakash, G.K. Surya; Olah, George A. [Angewandte Chemie - International Edition, 1998, vol. 37, # 6, p. 820 - 821]
[3]Young, Claire M.; Taylor, James E.; Smith, Andrew D. [Organic and Biomolecular Chemistry, 2019, vol. 17, # 19, p. 4747 - 4752]
[4]Cockroft, Scott L.; Elmi, Alex; Frost, Aileen B.; Ling, Kenneth B.; McLaughlin, Calum; Morris, Rylie K.; Pascoe, Dominic J.; Slawin, Alexandra M. Z.; Smith, Andrew D.; Smith, Terry K.; Willoughby, Patrick H.; Woods, Andrew M.; Young, Claire M.; de la Houpliere, Alix [Angewandte Chemie - International Edition, 2020, vol. 59, # 9, p. 3705 - 3710][Angew. Chem., 2020, vol. 132, # 9, p. 3734 - 3739,6]
[5]Kawano, Yoshikazu; Kaneko, Nobuya; Mukaiyama, Teruaki [Bulletin of the Chemical Society of Japan, 2006, vol. 79, # 7, p. 1133 - 1145]

Tags: 86571-25-7 synthesis path| 86571-25-7 SDS| 86571-25-7 COA| 86571-25-7 purity| 86571-25-7 application| 86571-25-7 NMR| 86571-25-7 COA| 86571-25-7 structure

Recommend Products
Same Skeleton Products
Related Products
Isomers
Categories
Chemistry
Organic Building Blocks
Benzene Compounds

Technical Information

• Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conversion of Amino with Nitro • Deprotonation of Methylbenzene • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Benzene • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Nitration of Benzene • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Preparation of Alkylbenzene • Reactions of Benzene and Substituted Benzenes • Reductive Removal of a Diazonium Group • Reverse Sulfonation——Hydrolysis • Sulfonation of Benzene • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Nitro Group Conver to the Amino Function • Vilsmeier-Haack Reaction
Historical Records
; ;