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[ CAS No. 368-48-9 ] {[proInfo.proName]}

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Chemical Structure| 368-48-9
Chemical Structure| 368-48-9
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Product Details of [ 368-48-9 ]

CAS No. :368-48-9 MDL No. :MFCD02183562
Formula : C6H4F3N Boiling Point : -
Linear Structure Formula :- InChI Key :ATRQECRSCHYSNP-UHFFFAOYSA-N
M.W :147.10 Pubchem ID :136199
Synonyms :

Calculated chemistry of [ 368-48-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.24
TPSA : 12.89 Ų

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) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 3.25
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 2.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.25
Solubility : 0.837 mg/ml ; 0.00569 mol/l
Class : Soluble
Log S (Ali) : -1.66
Solubility : 3.23 mg/ml ; 0.0219 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.89
Solubility : 0.189 mg/ml ; 0.00129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.11

Safety of [ 368-48-9 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 368-48-9 ]

* 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 [ 368-48-9 ]
  • Downstream synthetic route of [ 368-48-9 ]

[ 368-48-9 ] Synthesis Path-Upstream   1~54

  • 1
  • [ 109-04-6 ]
  • [ 81290-20-2 ]
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YieldReaction ConditionsOperation in experiment
79%
Stage #1: With silver fluoride In N,N-dimethyl-formamide at 20℃; for 0.333333 h;
Stage #2: With copper In N,N-dimethyl-formamide for 4 h;
Stage #3: at 90℃; for 5 h;
General procedure: To a well stirred mixture of AgF (1.27 g, 10 mmol) in 10 ml of DMF, Me3SiCF3 (1.7 g, 12 mmol) was added at room temperature. The mixture was stirred for 20 min and copper powder (1.0 g, 15 mmol) was added. After stirring for 4 h, the formation of CuCF3 was complete. The corresponding halogen containing compound (9 mmol) (in the case of 2,6-dibromopyridine, 4.5 mmol) was added and the reaction mixture was stirred under conditions surveyed in Table 1. The reaction was terminated unless signals of CuCF3 were no longer detected in the 19F NMR spectra. The mixture was filtered from the solid precipitate and poured into 50 ml of water. The organic layer was extracted with diethyl ether and dried over MgSO4. Ether was evaporated and the remainder was distilled under reduced pressure or crystallized.
Reference: [1] Journal of Fluorine Chemistry, 2012, vol. 133, p. 67 - 71
  • 2
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YieldReaction ConditionsOperation in experiment
96% With copper In N,N-dimethyl-formamide at 0 - 80℃; for 4 h; Inert atmosphere 2-bromopyridine (1.58 g, 0.01 mol) was added to a 100 ml three-necked flask under N2 protection.25 ml of DMF, Cu powder (1.92 g, 0.03 mol), stirring was started, and the ice water bath was cooled to 0-5 °C. add Umemoto reagent (8.76g, 0.02mol).After stirring for 1 h in an ice water bath, the mixture was further heated to 80 ° C for 3 h.The reaction solution was subjected to 19F NMR analysis using OTf as an internal standard, and the yield was 96percent.
Reference: [1] Patent: CN108239021, 2018, A, . Location in patent: Paragraph 0060-0062
  • 3
  • [ 109-04-6 ]
  • [ 431-47-0 ]
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Reference: [1] Journal of Fluorine Chemistry, 2007, vol. 128, # 10, p. 1318 - 1325
  • 4
  • [ 5029-67-4 ]
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  • [ 368-48-9 ]
Reference: [1] European Journal of Organic Chemistry, 2002, # 2, p. 327 - 330
  • 5
  • [ 109-04-6 ]
  • [ 88986-32-7 ]
  • [ 368-48-9 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1993, # 18, p. 1389 - 1391
  • 6
  • [ 109-04-6 ]
  • [ 77152-08-0 ]
  • [ 368-48-9 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 22, p. 11126 - 11146
[2] Organic Letters, 2015, vol. 17, # 2, p. 298 - 301
  • 7
  • [ 109-09-1 ]
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Reference: [1] Journal of the Chemical Society, Chemical Communications, 1993, # 18, p. 1389 - 1391
  • 8
  • [ 39890-95-4 ]
  • [ 368-48-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 6, p. 733 - 746
  • 9
  • [ 109-04-6 ]
  • [ 368-48-9 ]
Reference: [1] Journal of Fluorine Chemistry, 1996, vol. 78, # 2, p. 177 - 181
  • 10
  • [ 39890-95-4 ]
  • [ 609-08-5 ]
  • [ 368-48-9 ]
Reference: [1] Tetrahedron, 1993, vol. 49, # 36, p. 7883 - 7890
  • 11
  • [ 109-04-6 ]
  • [ 368-48-9 ]
Reference: [1] Journal of Organic Chemistry, 2017, vol. 82, # 15, p. 7708 - 7719
  • 12
  • [ 126247-93-6 ]
  • [ 368-48-9 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1989, vol. 25, # 7.2, p. 1408 - 1409[2] Zhurnal Obshchei Khimii, 1989, vol. 25, # 7, p. 1560 - 1561
  • 13
  • [ 5029-67-4 ]
  • [ 368-48-9 ]
Reference: [1] RSC Advances, 2016, vol. 6, # 55, p. 50250 - 50254
  • 14
  • [ 5029-67-4 ]
  • [ 368-48-9 ]
Reference: [1] RSC Advances, 2016, vol. 6, # 79, p. 75465 - 75469
  • 15
  • [ 109-04-6 ]
  • [ 2923-18-4 ]
  • [ 368-48-9 ]
Reference: [1] Chemistry Letters, 1981, p. 1719 - 1720
  • 16
  • [ 109-04-6 ]
  • [ 368-48-9 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 6, p. 1744 - 1747
  • 17
  • [ 5029-67-4 ]
  • [ 2314-97-8 ]
  • [ 7440-66-6 ]
  • [ 368-48-9 ]
YieldReaction ConditionsOperation in experiment
96 %Spectr.
Stage #1: at 20℃; for 2 h; Inert atmosphere
Stage #2: at 50℃; for 24 h; Inert atmosphere
General procedure: To the suspension of zinc powder (without activation, 65.4 mg, 1.0 mmol, Aldrich 99.995percent purity) in DMPU (0.5 mL), trifluoromethyl iodide (ca. 2.5 mmol, sufficiently dissolved in the solution) was added at room temperature under argon atmosphere. After the solution was stirred for 2 h at room temperature, CuI (1.9 mg, 0.01 mmol, 2 mol percent), 1.10-phenanthroline (1.8 mg, 0.01 mmol, 2 mol percent), and then aryl iodide 1a (138.0 mg, 0.5 mmol) were added. The reaction mixture was stirred at 50 °C for 24 h. After cooling to room temperature, the yield of product 2a was determined by 19F NMR analysis by using benzotrifluoride (BTF) as an internal standard. Except for 2c, all trifluoromethylated products 2 exhibited the same 1H, 13C, and 19F NMR spectra as reported before [14, 17, 29, 31-36].
Reference: [1] Beilstein Journal of Organic Chemistry, 2013, vol. 9, p. 2404 - 2409
  • 18
  • [ 94839-07-3 ]
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Reference: [1] Organic Process Research and Development, 2014, vol. 18, # 9, p. 1128 - 1136
  • 19
  • [ 58809-73-7 ]
  • [ 436799-32-5 ]
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Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 32, p. 7677 - 7681
  • 20
  • [ 5029-67-4 ]
  • [ 371-76-6 ]
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Reference: [1] Synthesis, 1980, # 11, p. 932 - 933
  • 21
  • [ 109-09-1 ]
  • [ 75-61-6 ]
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Reference: [1] Journal of the Chemical Society, Chemical Communications, 1988, # 10, p. 638 - 639
  • 22
  • [ 5029-67-4 ]
  • [ 325810-07-9 ]
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Reference: [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 33, p. 7655 - 7659
  • 23
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Reference: [1] Journal of the American Chemical Society, 2011, vol. 133, # 51, p. 20901 - 20913
  • 24
  • [ 5029-67-4 ]
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Reference: [1] Journal of the American Chemical Society, 2011, vol. 133, # 51, p. 20901 - 20913
  • 25
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  • [ 368-48-9 ]
Reference: [1] Chemistry--A European Journal, 2015, vol. 21, # 1, p. 96 - 100
  • 26
  • [ 353-85-5 ]
  • [ 106-99-0 ]
  • [ 368-48-9 ]
Reference: [1] Journal of the American Chemical Society, 1956, vol. 78, p. 978
[2] Journal of Organic Chemistry, 1958, vol. 23, p. 765
[3] Journal of Organic Chemistry, 1958, vol. 23, p. 765
[4] Journal of Physical Chemistry, 1956, vol. 60, p. 1430,1432
[5] Journal of the American Chemical Society, 1956, vol. 78, p. 978
[6] Journal of Organic Chemistry, 1958, vol. 23, p. 765
[7] Journal of Organic Chemistry, 1964, vol. 29, p. 569
[8] , Gmelin Handbook: F: PerFHalOrg.9, 7, page 50 - 101,
[9] , Gmelin Handbook: F: PerFHalOrg.9, 7, page 50 - 101,
  • 27
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  • [ 75-61-6 ]
  • [ 1743-97-1 ]
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Reference: [1] Journal of Fluorine Chemistry, 1990, vol. 50, # 3, p. 411 - 426
  • 28
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Reference: [1] European Journal of Organic Chemistry, 2016, vol. 2016, # 23, p. 4099 - 4104
  • 29
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  • [ 3796-23-4 ]
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Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, # 8, p. 2293 - 2299
  • 30
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Reference: [1] Journal of the Chemical Society, Chemical Communications, 1992, # 1, p. 53 - 54
  • 31
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Reference: [1] Journal of Fluorine Chemistry, 2010, vol. 131, # 2, p. 212 - 216
  • 32
  • [ 5029-67-4 ]
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Reference: [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 33, p. 7655 - 7659
  • 33
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Reference: [1] Organic Process Research and Development, 2014, vol. 18, # 9, p. 1128 - 1136
  • 34
  • [ 110-86-1 ]
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  • 35
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  • 36
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  • 37
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  • [ 76-05-1 ]
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Reference: [1] Dalton Transactions, 2018, vol. 47, # 29, p. 9608 - 9616
  • 38
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  • [ 3796-24-5 ]
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  • [ 20857-47-0 ]
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Reference: [1] Journal of Fluorine Chemistry, 1985, vol. 30, p. 73
  • 39
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  • [ 131747-42-7 ]
Reference: [1] European Journal of Organic Chemistry, 2003, # 8, p. 1569 - 1575
[2] Patent: US2018/64715, 2018, A1, . Location in patent: Paragraph 0204
[3] Patent: US2018/311249, 2018, A1, . Location in patent: Paragraph 0343
  • 40
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Reference: [1] Patent: WO2015/18060, 2015, A1, . Location in patent: Page/Page column 50
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Reference: [1] European Journal of Organic Chemistry, 2003, # 8, p. 1569 - 1575
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Reference: [1] European Journal of Organic Chemistry, 2003, # 8, p. 1559 - 1568
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Reference: [1] European Journal of Organic Chemistry, 2003, # 8, p. 1569 - 1575
  • 44
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[2] European Journal of Organic Chemistry, 2003, # 8, p. 1569 - 1575
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Reference: [1] European Journal of Organic Chemistry, 2003, # 8, p. 1569 - 1575
  • 46
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  • [ 147149-98-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 6, p. 733 - 746
[2] Patent: WO2007/119055, 2007, A1,
[3] Patent: WO2010/126851, 2010, A1,
  • 47
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Reference: [1] European Journal of Organic Chemistry, 2003, # 8, p. 1559 - 1568
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Reference: [1] European Journal of Organic Chemistry, 2003, # 8, p. 1569 - 1575
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Reference: [1] Patent: US2018/311249, 2018, A1,
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  • [ 131747-42-7 ]
  • [ 131747-41-6 ]
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Reference: [1] European Journal of Organic Chemistry, 2003, # 8, p. 1569 - 1575
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  • [ 73183-34-3 ]
  • [ 1036990-42-7 ]
  • [ 1218790-39-6 ]
Reference: [1] Organic and Biomolecular Chemistry, 2014, vol. 12, # 37, p. 7318 - 7327
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  • [ 73183-34-3 ]
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Reference: [1] Organic and Biomolecular Chemistry, 2014, vol. 12, # 37, p. 7318 - 7327
  • 53
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  • [ 1446507-38-5 ]
Reference: [1] Patent: WO2015/18060, 2015, A1,
[2] Patent: US2018/64715, 2018, A1,
[3] Patent: US2018/311249, 2018, A1,
  • 54
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  • [ 1446502-11-9 ]
Reference: [1] Patent: WO2015/18060, 2015, A1,
[2] Patent: US2018/64715, 2018, A1,
[3] Patent: US2018/311249, 2018, A1,
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