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Chemical Structure| 815-06-5
Chemical Structure| 815-06-5
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Product Details of [ 815-06-5 ]

CAS No. :815-06-5 MDL No. :MFCD00009670
Formula : C3H4F3NO Boiling Point : -
Linear Structure Formula :- InChI Key :IQNHBUQSOSYAJU-UHFFFAOYSA-N
M.W : 127.07 Pubchem ID :69948
Synonyms :

Calculated chemistry of [ 815-06-5 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 19.73
TPSA : 29.1 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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.97
Log Po/w (XLOGP3) : 0.66
Log Po/w (WLOGP) : 1.56
Log Po/w (MLOGP) : 0.29
Log Po/w (SILICOS-IT) : 0.75
Consensus Log Po/w : 0.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.91
Solubility : 15.6 mg/ml ; 0.123 mol/l
Class : Very soluble
Log S (Ali) : -0.85
Solubility : 18.1 mg/ml ; 0.142 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.11
Solubility : 9.8 mg/ml ; 0.0771 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 815-06-5 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 815-06-5 ]

* 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.

  • Upstream synthesis route of [ 815-06-5 ]
  • Downstream synthetic route of [ 815-06-5 ]

[ 815-06-5 ] Synthesis Path-Upstream   1~25

  • 1
  • [ 354-38-1 ]
  • [ 74-88-4 ]
  • [ 815-06-5 ]
Reference: [1] Patent: US5952375, 1999, A,
[2] Patent: US2004/53999, 2004, A1,
  • 2
  • [ 383-63-1 ]
  • [ 74-89-5 ]
  • [ 815-06-5 ]
Reference: [1] Advanced Synthesis and Catalysis, 1997, vol. 339, # 8, p. 697 - 707
[2] Journal of Organic Chemistry, 1959, vol. 24, p. 1256,1258
[3] Journal of the American Chemical Society, 1972, vol. 94, p. 6739 - 6745
[4] Patent: KR2015/79076, 2015, A, . Location in patent: Paragraph 0017-0018; 0040-0042
  • 3
  • [ 354-38-1 ]
  • [ 815-06-5 ]
YieldReaction ConditionsOperation in experiment
65% With NaH In tetrahydrofuran; ethyl acetate; mineral oil Example 6-B
Trifluoroacetamide (300 mg; 0.63 mmol) in THF (2 mL) at 0° C. was treated with NaH 60percent dispersion in mineral oil (50 mg; 0.63 mmol) followed by Mel (60 μL; 0.94 mmol) and the reaction was stirred at room temperature overnight THF was evaporated, the residue was diluted with water and extracted with CH2Cl2.
Combined organic layers were washed with saturated brine, dried over Na2SO4, concentrated and the crude was purified by flash chromatography over silica gel (eluding Hexanes/AcOEt 4:1 to 1:1) to give 200 mg (65percent) of N-methyltrifluoroacetamide.
Reference: [1] Patent: US2003/105094, 2003, A1,
  • 4
  • [ 74-89-5 ]
  • [ 407-25-0 ]
  • [ 815-06-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 6, p. 1046 - 1052
[2] Monatshefte fuer Chemie, 1966, vol. 97, p. 1541 - 1553
[3] Journal of Physical Chemistry, 1984, vol. 88, # 15, p. 3216 - 3220
  • 5
  • [ 78162-73-9 ]
  • [ 815-06-5 ]
Reference: [1] Canadian Journal of Chemistry, 1981, vol. 59, p. 431 - 450
  • 6
  • [ 152421-76-6 ]
  • [ 815-06-5 ]
Reference: [1] Journal of Fluorine Chemistry, 1995, vol. 73, # 2, p. 189 - 202
  • 7
  • [ 24589-78-4 ]
  • [ 110-58-7 ]
  • [ 815-06-5 ]
  • [ 18107-22-7 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1992, vol. 68, # 1-4, p. 25 - 36
  • 8
  • [ 7449-74-3 ]
  • [ 100-46-9 ]
  • [ 815-06-5 ]
  • [ 18406-59-2 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1992, vol. 68, # 1-4, p. 25 - 36
  • 9
  • [ 23728-68-9 ]
  • [ 100-46-9 ]
  • [ 815-06-5 ]
  • [ 18406-59-2 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1992, vol. 68, # 1-4, p. 25 - 36
  • 10
  • [ 23138-72-9 ]
  • [ 100-46-9 ]
  • [ 815-06-5 ]
  • [ 18406-59-2 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1992, vol. 68, # 1-4, p. 25 - 36
  • 11
  • [ 2991-72-2 ]
  • [ 815-06-5 ]
Reference: [1] Russian Chemical Bulletin, 2001, vol. 50, # 9, p. 1639 - 1644
  • 12
  • [ 383-63-1 ]
  • [ 815-06-5 ]
Reference: [1] Journal of the American Chemical Society, 1962, vol. 84, p. 2105 - 2109
  • 13
  • [ 14468-90-7 ]
  • [ 14856-79-2 ]
  • [ 815-06-5 ]
  • [ 18406-59-2 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1992, vol. 68, # 1-4, p. 25 - 36
  • 14
  • [ 143017-66-7 ]
  • [ 100-46-9 ]
  • [ 815-06-5 ]
  • [ 18406-59-2 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1992, vol. 68, # 1-4, p. 25 - 36
  • 15
  • [ 78162-73-9 ]
  • [ 110-83-8 ]
  • [ 815-06-5 ]
Reference: [1] Canadian Journal of Chemistry, 1981, vol. 59, p. 431 - 450
  • 16
  • [ 112-41-4 ]
  • [ 78162-73-9 ]
  • [ 815-06-5 ]
  • [ 78174-07-9 ]
Reference: [1] Canadian Journal of Chemistry, 1981, vol. 59, p. 431 - 450
  • 17
  • [ 143017-65-6 ]
  • [ 100-46-9 ]
  • [ 815-06-5 ]
  • [ 18406-59-2 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1992, vol. 68, # 1-4, p. 25 - 36
  • 18
  • [ 354-32-5 ]
  • [ 74-89-5 ]
  • [ 815-06-5 ]
Reference: [1] Organic Magnetic Resonance, 1980, vol. 14, # 1, p. 40 - 44
  • 19
  • [ 109317-75-1 ]
  • [ 74-89-5 ]
  • [ 815-06-5 ]
Reference: [1] Synlett, 2009, # 5, p. 755 - 758
  • 20
  • [ 593-51-1 ]
  • [ 407-25-0 ]
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Reference: [1] Journal of Organic Chemistry, 1972, vol. 37, p. 2259 - 2266
  • 21
  • [ 75-77-4 ]
  • [ 100-46-9 ]
  • [ 815-06-5 ]
  • [ 18406-59-2 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1992, vol. 68, # 1-4, p. 25 - 36
  • 22
  • [ 1852-17-1 ]
  • [ 24589-78-4 ]
  • [ 815-06-5 ]
  • [ 18132-77-9 ]
Reference: [1] Tetrahedron, 1997, vol. 53, # 12, p. 4371 - 4386
  • 23
  • [ 74-89-5 ]
  • [ 815-06-5 ]
Reference: [1] Journal of Fluorine Chemistry, 1995, vol. 73, # 2, p. 189 - 202
  • 24
  • [ 103683-07-4 ]
  • [ 74-89-5 ]
  • [ 815-06-5 ]
  • [ 114048-53-2 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1986, p. 1357 - 1362
  • 25
  • [ 815-06-5 ]
  • [ 2730-52-1 ]
YieldReaction ConditionsOperation in experiment
80.7%
Stage #1: With lithium aluminium tetrahydride In diethyl ether at 0 - 20℃;
Stage #2: With Glauber's salt In diethyl ether at -10℃;
Stage #3: With hydrogenchloride In diethyl ether
Preparation 562,2,2-Trifluoro-N-methylethanamine hydrochloride.; /\\ /CH3 F3C N 3 HTo a solution of lithium aluminiumhydride (69g, 1.8mol) in 100OmL of ether was added a solution of 2,2,2-trifluoro-N-methylacetamide (86g, 0.6mol) in ether at O0C and the reaction mixture was stirred at room temperature overnight. Sodium sulfate decahydrate was added to the mixture at -1O0C and the resulting suspension was filtered. Dry HCI gas was then bubbled into the filtrate to give a white solid. Isolation of the solid followed by recrystallization from methanol/ diethyl ether provided the title compound as a white solid (73g, 80.7percent yield).
Reference: [1] Patent: WO2010/131145, 2010, A1, . Location in patent: Page/Page column 76
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