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Chemistry
Organic Building Blocks
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Aniline
3-Methyl-4-(trifluoromethoxy)aniline
Chemistry
Organic Building Blocks
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Amines Fluorinated Building Blocks Ethers Trifluoromethyls Benzene Compounds
Aniline
fluorobenzene 4-(trifluoromethoxy)aniline 1-methyl-2-(trifluoromethoxy)benzene phenylamine benzyl

[ CAS No. 183945-52-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 183945-52-0
Chemical Structure| 183945-52-0
Chemical Structure| 183945-52-0
Structure of 183945-52-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 183945-52-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 183945-52-0 ]

SDS Specification
Alternatived Products of [ 183945-52-0 ]
Product Citations

Product Details of [ 183945-52-0 ]

CAS No. :183945-52-0 MDL No. :MFCD18399693
Formula : C8H8F3NO Boiling Point : -
Linear Structure Formula :- InChI Key :XUHCPLRDLVPBFX-UHFFFAOYSA-N
M.W : 191.15 Pubchem ID :10559604
Synonyms :

Calculated chemistry of [ 183945-52-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.5
TPSA : 35.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 2.79
Log Po/w (WLOGP) : 3.74
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 2.13
Consensus Log Po/w : 2.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.195 mg/ml ; 0.00102 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.124 mg/ml ; 0.000651 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.06
Solubility : 0.168 mg/ml ; 0.000881 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 183945-52-0 ]

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

Application In Synthesis of [ 183945-52-0 ]

* 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.

  • Upstream synthesis route of [ 183945-52-0 ]
  • Downstream synthetic route of [ 183945-52-0 ]

[ 183945-52-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 7783-56-4 ]
  • [ 183945-50-8 ]
  • [ 183945-52-0 ]
  • [ 183945-51-9 ]
Reference： [1] Patent: US5240960, 1993, A,
  • 2
  • [ 183945-51-9 ]
  • [ 183945-52-0 ]
Reference： [1] Journal of Medicinal Chemistry, 1996, vol. 39, # 23, p. 4608 - 4621
  • 3
  • [ 99-53-6 ]
  • [ 183945-52-0 ]
Reference： [1] Journal of Medicinal Chemistry, 1996, vol. 39, # 23, p. 4608 - 4621
  • 4
  • [ 183945-50-8 ]
  • [ 183945-52-0 ]
Reference： [1] Journal of Medicinal Chemistry, 1996, vol. 39, # 23, p. 4608 - 4621

Tags: 183945-52-0 synthesis path| 183945-52-0 SDS| 183945-52-0 COA| 183945-52-0 purity| 183945-52-0 application| 183945-52-0 NMR| 183945-52-0 COA| 183945-52-0 structure

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phenylamine
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Benzene Compounds
benzyl
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phenylamine
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fluorobenzene
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Trifluoromethyls
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Organic Building Blocks
Trifluoromethyls
4-(trifluoromethoxy)aniline
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Ethers

Technical Information

• 1,4-Addition of an Amine to a Conjugated Enone • 1,4-Addition of an Amine to a Conjugated Enone • Acetal Formation • Alkyl Halide Occurrence • Amides Can Be Converted into Aldehydes • Amine Synthesis from Nitriles • Amine Synthesis from Nitriles • Amines Convert Acyl Chlorides into Amides • Amines Convert Esters into Amides • An Alkane are Prepared from an Haloalkane • Azide Reduction by LiAlH4 • Azide Reduction by LiAlH4 • Basicity of Amines • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Chichibabin Reaction • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conversion of Amino with Nitro • Deprotonation of Methylbenzene • Diazotization Reaction • DIBAL Attack Nitriles to Give Ketones • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Enamine Formation • Esters Are Reduced by LiAlH4 to Give Alcohols • Esters Hydrolyze to Carboxylic Acids and Alcohols • Ether Synthesis by Oxymercuration-Demercuration • Ethers Synthesis from Alcohols with Strong Acids • Formation of an Amide from an Amine and a Carboxylic Acid • Formation of an Amide from an Amine and a Carboxylic Acid • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation of Benzene with Haloalkanes • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • Grignard Reagents Transform Esters into Alcohols • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Benzene • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hofmann Elimination • Hofmann Rearrangement • Hydride Reductions • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Hydrolysis of Imines to Aldehydes and Ketones • Imine Formation from Amines and Aldehydes or Ketones • Leuckart-Wallach Reaction • Mannich Reaction • Methylation of Ammonia • Methylation of Ammonia • Nitration of Benzene • Nitrosation of Amines • Nomenclature of Ethers • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Peptide Bond Formation with DCC • Petasis Reaction • Preparation of Alkylbenzene • Preparation of Amines • Preparation of Ethers • Preparation of LDA • Primary Ether Cleavage with Strong Nucleophilic Acids • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Ethers • Reduction of an Amide to an Amine • Reduction of an Amide to an Amine • Reductive Amination • Reductive Amination • Reductive Removal of a Diazonium Group • Reverse Sulfonation——Hydrolysis • Ring Opening of Azacyclopropanes • Ring Opening of Azacyclopropanes • Ring Opening of Oxacyclobutanes • Ring Opening of Oxacyclopropane • Specialized Acylation Reagents-Vilsmeier Reagent • Strecker Synthesis • Sulfonation of Benzene • Synthesis of 2-Amino Nitriles • Synthesis of Alcohols from Tertiary Ethers • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Nitro Group Conver to the Amino Function • The Nucleophilic Opening of Oxacyclopropanes • Ugi Reaction • Vilsmeier-Haack Reaction
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; ;