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[ CAS No. 247220-84-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 247220-84-4
Chemical Structure| 247220-84-4
Chemical Structure| 247220-84-4
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Product Details of [ 247220-84-4 ]

CAS No. :247220-84-4 MDL No. :MFCD00236264
Formula : C7H2BrF5 Boiling Point : -
Linear Structure Formula :- InChI Key :MCORQPVVYSDQAE-UHFFFAOYSA-N
M.W : 260.99 Pubchem ID :2737082
Synonyms :

Calculated chemistry of [ 247220-84-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.06
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 3.7
Log Po/w (WLOGP) : 5.74
Log Po/w (MLOGP) : 4.93
Log Po/w (SILICOS-IT) : 4.4
Consensus Log Po/w : 4.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.06
Solubility : 0.0225 mg/ml ; 0.0000862 mol/l
Class : Moderately soluble
Log S (Ali) : -3.39
Solubility : 0.106 mg/ml ; 0.000407 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.7
Solubility : 0.00524 mg/ml ; 0.0000201 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 247220-84-4 ]

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 [ 247220-84-4 ]

* 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 [ 247220-84-4 ]

[ 247220-84-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 247220-84-4 ]
  • [ 856898-43-6 ]
  • N-[2',3,3'-trifluoro-4'-(trifluoromethyl)-4-biphenylyl]methanesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
40% With caesium carbonate In water; N,N-dimethyl-formamide at 100℃; for 18h; 10a EXAMPLE 10 Ex 10a N-[2',3,3'-trifluoro-4'-(trifluoromethyl)-4-biphenylyl]methanesulfonamide A solution of N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide (0.22 mmol), 1-bromo-2,3-difluoro-4-(trifluoromethyl)benzene (0.33 mmol), tetrakis(triphenylphosphine)palladium(0) (0.03 mmol), and cesium carbonate (0.67 mmol) in N,N-dimethylformamide (4.0 mL) and water (1.0 mL) was heated at 100° C. for 18 h. Purification of the crude reaction mixture by Gilson reverse phase HPLC afforded the title product as a white solid (40%). ESMS [M+H]+: 369.8.
  • 2
  • 2,3-difluoro-4-trifluoromethyl-phenylamine [ No CAS ]
  • [ 247220-84-4 ]
YieldReaction ConditionsOperation in experiment
90% With tert.-butylnitrite; copper(ll) bromide In acetonitrile at 45℃; for 2.91667h; Inert atmosphere; A.1.2.1 A solution of 2,3-difluoro-4-trifluoromethyl-phenylamine (19.200 g; 97.41 mmol) in anh. MeCN (120 ml) was treated with copper(II) bromide CuBr2 (21.757 g; 97.41 mmol), and the green heterogeneous mixture was heated to 45° C. A solution of tert-butyl nitrite (12.75 ml; 107.15 mmol) in MeCN (20 ml) was then added dropwise (over 25 min.), and the resulting mixture was further stirred at 45° C. for 2.5 h. The resulting dark-green heterogeneous reaction mixture was allowed to cool to rt, and was directly purified by FC (DCM). After concentration to dryness under reduced pressure, 1-bromo-2,3-difluoro-4-trifluoromethyl-benzene was obtained as an orange oil (22.960 g; 90%). LC-MS: tR=1.08 min.; [M+H]+: no ionisation.
90% With tert.-butylnitrite; copper(ll) bromide In acetonitrile at 45℃; for 2.91667h; A.A.1.A.1.2.A.1.2.1 1-bromo-2,3-difluoro-4-trifluoromethyl -benzene; A solution of 2,3-difluoro-4-trifluoromethyl-phenylamine (19.200 g; 97.41 mmol) in anh. MeCN (120 ml) was treated with copper(ll) bromide CuBr2 (21.757 g; 97.41 mmol), and the green heterogeneous mixture was heated to 45°C. A solution of tert-butyl nitrite (12.75 ml;107.15 mmol) in MeCN (20 ml) was then added dropwise (over 25 min.), and the resulting mixture was further stirred at 45°C for 2.5h. The resulting dark-green heterogeneous reaction mixture was allowed to cool to rt, and was directly purified by FC (DCM). After concentration to dryness under reduced pressure, 1-bromo-2,3-difluoro-4-trifluoromethyl- benzene was obtained as an orange oil (22.960 g; 90%). LC-MS: tR = 1.08 min.; [M+H]+: no ionisation.
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