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[ CAS No. 165047-24-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 165047-24-5
Chemical Structure| 165047-24-5
Structure of 165047-24-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 165047-24-5 ]

CAS No. :165047-24-5 MDL No. :MFCD00061196
Formula : C7H3F3O Boiling Point : -
Linear Structure Formula :- InChI Key :CYIFJRXFYSUBFW-UHFFFAOYSA-N
M.W : 160.09 Pubchem ID :519278
Synonyms :

Calculated chemistry of [ 165047-24-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.7
TPSA : 17.07 ?2

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) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 3.18
Log Po/w (MLOGP) : 2.74
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 0.932 mg/ml ; 0.00582 mol/l
Class : Soluble
Log S (Ali) : -1.66
Solubility : 3.48 mg/ml ; 0.0217 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.108 mg/ml ; 0.000673 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 165047-24-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1989
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 165047-24-5 ]

* 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 [ 165047-24-5 ]

[ 165047-24-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 349-58-6 ]
  • [ 165047-24-5 ]
  • 4-[3,5-bis(trifluoromethyl)phenoxy]-2,5-difluorobenzaldehyde [ No CAS ]
YieldReaction ConditionsOperation in experiment
54% With caesium carbonate; In N,N-dimethyl-formamide; at 25℃; for 2h; 3,5-bis(trifluoromethyl)phenol (2.5 g, 10.86 mmol, 1 .10 equiv) and Cs2C03 (6.5 g, 19.95 mmol, (0476) 2.00 equiv) were dissolved in DMF (30 g, 410.45 mmol, 41 .07 equiv) and 2,4,5-trifluorobenzaldehyde (1 .6 g, 9.99 mmol, 1 .00 equiv) was added. The resulting reaction was stirred for 2 h at 25°C. Then the reaction was quenched by the addition of water, extracted with ethyl acetate, and the organic layers were combined. The resulting mixture was washed with brine, dried over anhydrous sodium sulfate and concentrated in vacuo. The residue was purified by silica gel column chromatography with petroleum ether. This resulted in 2 g (54percent) of 4-[3,5-bis(trifluoromethyl)phenoxy]-2,5-difluorobenzaldehyde as a white solid.
  • 2
  • [ 1025718-84-6 ]
  • [ 165047-24-5 ]
  • 4-[3-bromo-5-(trifluoromethyl)phenoxy]-2,5-difluorobenzaldehyde [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 1.0h; Into a 25-m L round-bottom flask was placed a solution of 2,4,5-trifluorobenzaldehyde (500 mg, 3.12 mmol, 1 .00 equiv) in N,N-dimethylformamide (10 mL). To the solution were added potassium carbonate (862 mg, 6.24 mmol, 2.00 equiv) and <strong>[1025718-84-6]3-bromo-5-(trifluoromethyl)phenol</strong> (753 mg, 3.12 mmol, 1 .00 equiv). The solution was stirred for 1 hour at room temperature and then quenched by the addition of 10 mL of water. The resulting solution was extracted with 50 m L of ethyl acetate and the combined organic layers were washed with brine (4 x 20 m L), dried over anhydrous sodium sulfate and concentrated under vacuum. This resulted in 1 .1 g (92%) of 4-[3-bromo-5-(trifluoromethyl)phenoxy]-2,5- difluorobenzaldehyde as a yellow solid
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