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[ CAS No. 1414887-27-6 ] {[proInfo.proName]}

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Chemical Structure| 1414887-27-6
Chemical Structure| 1414887-27-6
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Product Details of [ 1414887-27-6 ]

CAS No. :1414887-27-6 MDL No. :MFCD26516442
Formula : C8H8F3NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XRENMYOMRGLFRI-UHFFFAOYSA-N
M.W : 207.15 Pubchem ID :71501930
Synonyms :

Calculated chemistry of [ 1414887-27-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.38
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.88
TPSA : 42.09 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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 3.36
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 2.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.658 mg/ml ; 0.00318 mol/l
Class : Soluble
Log S (Ali) : -2.7
Solubility : 0.416 mg/ml ; 0.00201 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.216 mg/ml ; 0.00104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 1414887-27-6 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1414887-27-6 ]

* 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 [ 1414887-27-6 ]

[ 1414887-27-6 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 1414887-01-6 ]
  • [ 1414887-27-6 ]
YieldReaction ConditionsOperation in experiment
63% With hydrogenchloride In water at 20℃; for 24h;
  • 2
  • [ 1414887-27-6 ]
  • ethyl 5-(trifluoromethyl)pyrrolidine-2-carboxylate hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: ethyl 5-(trifluoromethyl)-1H-pyrrole-2-carboxylate With palladium 10% on activated carbon; hydrogen In ethanol at 80℃; for 48h; Autoclave; Stage #2: With hydrogenchloride In ethanol; water
  • 3
  • [ 2199-43-1 ]
  • [ 407-25-0 ]
  • [ 1414887-27-6 ]
YieldReaction ConditionsOperation in experiment
16% With urea hydrogen peroxide adduct In dichloromethane at 0℃;
  • 4
  • [ 2199-43-1 ]
  • [ 39971-65-8 ]
  • [ 1414887-27-6 ]
YieldReaction ConditionsOperation in experiment
29% With tert.-butylhydroperoxide In water; dimethyl sulfoxide at 20℃; for 8h;
  • 5
  • [ 2199-43-1 ]
  • [ 39971-65-8 ]
  • [ 1414887-27-6 ]
  • ethyl 3,5-bis(trifluoromethyl)-1H-pyrrole-2-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
1: 65% 2: 27% With tetraethylammonium perchlorate In dimethyl sulfoxide at 20℃; for 6h; Electrochemical reaction; Overall yield = 92 %; Overall yield = 375 mg;
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