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Chemical Structure| 21906-39-8 Chemical Structure| 21906-39-8

Structure of 21906-39-8

Chemical Structure| 21906-39-8

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CAS No.: 21906-39-8

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Product Details of [ 21906-39-8 ]

CAS No. :21906-39-8
Formula : C10H9F3O
M.W : 202.17
SMILES Code : CC(CC1=CC=CC(C(F)(F)F)=C1)=O
MDL No. :MFCD00000397
InChI Key :JPHQCDCEBDRIOL-UHFFFAOYSA-N
Pubchem ID :89101

Safety of [ 21906-39-8 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 21906-39-8 ] Show Less

Physicochemical Properties

Num. heavy atoms 14
Num. arom. heavy atoms 6
Fraction Csp3 0.3
Num. rotatable bonds 3
Num. H-bond acceptors 4.0
Num. H-bond donors 0.0
Molar Refractivity 46.22
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

17.07 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.0
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

2.75
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

3.99
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

3.1
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

3.54
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

3.08

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.95
Solubility 0.229 mg/ml ; 0.00113 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-2.76
Solubility 0.349 mg/ml ; 0.00172 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-4.03
Solubility 0.0189 mg/ml ; 0.0000933 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-5.58 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.56

Application In Synthesis of [ 21906-39-8 ]

* 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 [ 21906-39-8 ]

[ 21906-39-8 ] Synthesis Path-Downstream   1~32

  • 1
  • [ 783-04-0 ]
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  • [ 74-88-4 ]
  • [ 21906-07-0 ]
  • 4
  • [ 21906-39-8 ]
  • [ 131-11-3 ]
  • 2-[2-(3-Trifluoromethyl-phenyl)-acetyl]-indan-1,3-dione [ No CAS ]
  • 5
  • [ 21906-39-8 ]
  • [ 2038-57-5 ]
  • [ 133795-79-6 ]
  • 6
  • [ 21906-39-8 ]
  • [ 42548-78-7 ]
  • [ 52271-40-6 ]
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  • [ 15515-58-9 ]
  • [ 145532-76-9 ]
  • 8
  • [ 21906-39-8 ]
  • [ 62288-71-5 ]
  • [ 145532-77-0 ]
  • 9
  • [ 21906-39-8 ]
  • [ 145722-89-0 ]
  • [ 145533-01-3 ]
  • 10
  • [ 21906-39-8 ]
  • 2-<bis(4-fluorophenyl)methoxy>ethylamine hydrochloride [ No CAS ]
  • 1-methyl-N-<2-<bis(4-fluorophenyl)methoxy>ethyl>-2-(3-trifluoromethylphenyl)-ethylamine [ No CAS ]
  • 11
  • [ 21906-39-8 ]
  • [ 107468-13-3 ]
  • 12
  • [ 21906-39-8 ]
  • [ 135561-75-0 ]
YieldReaction ConditionsOperation in experiment
> 98% With Kluyveromyces marxianus CBS 6556; In ethanol; at 30℃; for 96h;Microbiological reaction; Yeast maintenance medium; Enzymatic reaction; Kluyveromyces marxianus CBS 6556 was stored on agar slants at 4 C. For inoculum preparation, a 250 mL conical Erlen-Meyer flask containing 100 mL of yeast maintenance medium (YMM) (previously autoclaved at 121 C, 1 atm, for 15 min), was inoculated with a single loopful of the microorganisms from the agar slants. The flask was then incubated aerobically at 30 C in a rotary shaker at 200 rpm for 24 h. Next, the growing cultures were inoculated (5% v/v) into a 250 mL conical Erlen-Meyer flask containing 100 mL of YMM and incubated for additional 24 h under the same conditions. These cultures were then used as a final inoculum (1% v/v) into a 1000 mL flask containing 400 mL of YMM. After 24 h of incubation at 30 C in the shaker (200 rpm), a mixture of 100 mg of the ketone 1a-o dissolved in 1 mL of absolute ethanol was added. The reactions were monitored by GC, by collecting suspension aliquots of 1 mL after 1, 3, 4 and 5 days of reaction from each flask: after extraction with ethyl acetate (2 mL), the organic phase was analyzed by GC. After the appropriate conversion, the suspension was centrifuged (3000 rpm, 6 min, 4 C), and the aqueous phase extracted with ethyl acetate (4 × 150 ml). The yellow organic phase was dried over Na2SO4, filtered and evaporated under reduced pressure. The residue was purified by silica gel column chromatography using petroleum ether and ethyl acetate (90:10 or 80:20) as eluent to yield the desired alcohols. [50] and [51]
80% With succinylated alginate yeast cells; In aq. phosphate buffer; at 30 - 35℃; for 24h;pH 7.5;Enzymatic reaction; General procedure: The fermentation medium, in a total volume of 1L, consists of 20gL-1 glucose, 20gL-1 peptone and 10gL-1 yeast extract, to this yeast cells were inoculated, followed by incubation at 28-30C for 48h. After optimal growth, the medium was centrifuged to isolate fermented yeast cells, which were then washed with sterile distilled water. These fermented yeast cells were immobilized different alginate matrix i.e. a) Calcium alginate immobilized yeast beads and b) Succinyl modified alginate immobilized beads as described in our earlier studies [14]. The degree of succinylation was determined by the titration method as described by Wurzburg [15]. To the 4% sodium alginate/succinylated alginate solution, 2% (v/v) of fermented S.cerevisiae cells were added and the resultant cell suspension (107cfu/cm3) was extruded through a needle with diameter-0.5mm injector added as droplets into 2% calcium chloride solution under continuous stirring to get the calcium alginate/succinylated alginate-immobilized beads. Beads having a diameter in the range of 1.5-2.5mm were selected for subsequent fermentation experiments. Cell viability was determined by plate counts. The stability of yeast entrapped in the succinyl alginate matrix (beads) was measured as described in [14]. The binding efficiency of yeast cells in the alginate/functionalized alginate matrix has been confirmed by SEM studies (Fig. 1 ). To the above immobilized yeast cells (10gm in 250mL of phosphate buffer, pH 7.5), the pro-chiral ketones 1a-9a or azido ketones 10a-12a, (100mg/mL) each were added and incubated at 30-37C. The progress of the reactions at different time intervals was monitored by TLC and HPLC. After optimal biotransformation of ketones to respective chiral alcohols the immobilized beads containing yeast cells were separated and reused up to 7 cycles without much loss enzyme activity. Thus collected reaction medium containing products was extracted with equal amounts of ethyl acetate and the products obtained were isolated and purified by column chromatography. The spectral data of all the chiral products synthesized has confirmed by literature [9,10,17-23]. Further the chiral azido alcohols 10b-12b obtained were subjected to hydrogenation by using Pd nanoparticles to obtain chiral amino alcohols.
  • 13
  • [ 108-24-7 ]
  • [ 705-29-3 ]
  • [ 21906-39-8 ]
  • 14
  • [ 21906-39-8 ]
  • [ 75-04-7 ]
  • [ 458-24-2 ]
YieldReaction ConditionsOperation in experiment
88.3% With sodium tris(acetoxy)borohydride; In methanol; water; at 25℃; for 16h; Step 1: Reductive Amination (Preparation of Fenfluramine Free Base 1) (0107) A solution of ethylamine, water, methanol, and 1-(3-(trifluoromethyl)phenyl) acetone (Ketone 2) was treated with sodium triacetoxyborohydride and stirred for 16 h at 25 C. at which time HPLC analysis (IPC-1; In Process Control No. 1) showed the reaction to be complete and sodium hydroxide solution was added until pH>10. Toluene was added and the phases separated, and the aqueous phase (IPC-2) and organic phase (IPC-3) are checked for remaining Fenfluramine and Fenfluramine alcohol and the organic phase was reduced. Purified water was added and the pH adjusted to 10 using sodium hydroxide solution. The basic aqueous phase was extracted with MTBE until removal of Fenfluramine from the aqueous phase was observed by HPLC (<0.5 mg/ml) (IPC-6). The organic phase was dried over sodium sulfate and filtered. The filtrate was concentrated in vacuo to give the intermediate product Fenfluramine Free Base 1 as a pale yellow oil tested per specifications described herein which showed by NMR the material to contain 2.93% toluene giving an active yield of 88.3% with a purity of 98.23% by HPLC (0.67% Fenfluramine alcohol).
  • 15
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  • [ 141-43-5 ]
  • [ 31173-14-5 ]
  • 16
  • [ 21906-39-8 ]
  • [ 4637-24-5 ]
  • [ 67382-34-7 ]
  • 19
  • [ 713-71-3 ]
  • [ 21906-39-8 ]
  • [ 135561-75-0 ]
  • [ 78573-45-2 ]
  • 20
  • 2-Methyl-3-(3-trifluoromethyl-phenyl)-oxirane [ No CAS ]
  • [ 21906-39-8 ]
  • [ 135561-75-0 ]
  • 21
  • 2-Methyl-3-(3-trifluoromethyl-phenyl)-oxirane [ No CAS ]
  • [ 21906-39-8 ]
  • [ 135561-75-0 ]
  • [ 41320-75-6 ]
  • 22
  • [ 21906-39-8 ]
  • [ 34461-00-2 ]
  • [ 79287-44-8 ]
  • 24
  • [ 21906-39-8 ]
  • [ 6006-10-6 ]
  • [ 38060-02-5 ]
  • 25
  • [ 401-81-0 ]
  • [ 67-64-1 ]
  • [ 21906-39-8 ]
  • 26
  • [ 21906-39-8 ]
  • [ 298-12-4 ]
  • [ 185557-07-7 ]
YieldReaction ConditionsOperation in experiment
General procedure: Ketone or phenyl acetone derivatives (1.0 mmol) was added to a mixture of glyoxylic acid (2.5 mmol) and orthophosphoric acid (10 mL). The reaction mixture was stirred at 75 C for 5 h and then left to stand overnight at room temperature. Ice-cooled brine (20 mL) was added to the reaction mixture. The mixture was extracted in dichloromethane/diethyl ether (1:1, 3 x 25 mL). The combined organic layers were dried over anhydrous sodium sulfate. The solvent was evaporated under reduced pressure to give the crude keto acids or furanones.
  • 27
  • [ 21906-39-8 ]
  • (Z)-4-Methyl-3,5-bis-(3-trifluoromethyl-phenyl)-pent-3-en-2-one [ No CAS ]
  • 29
  • [ 135561-75-0 ]
  • [ 21906-39-8 ]
  • [ 135561-75-0 ]
  • [ 135561-78-3 ]
  • 30
  • [ 776-99-8 ]
  • [ 21906-39-8 ]
  • 5,7-dimethyl-6-(3-trifluoromethyl-phenyl)-naphthalene-2,3-diol [ No CAS ]
  • 31
  • [ 37595-74-7 ]
  • [ 21906-39-8 ]
  • [ 625382-97-0 ]
  • 32
  • [ 21906-39-8 ]
  • [ 119-53-9 ]
  • [ 642-04-6 ]
  • 2-methyl-4,5-diphenyl-3-(3-trifluoromethyl-phenyl)-1<i>H</i>-pyrrole [ No CAS ]
 

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