[ CAS No. 51310-54-4 ]

Name: 51310-54-4|2-(Trifluoromethyl)-1H-indole|98%
Brand: Ambeed
SKU: A216716
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Quality Control of [ 51310-54-4 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 51310-54-4 ]

Product Details of [ 51310-54-4 ]

CAS No. :	51310-54-4	MDL No. :	MFCD04972104
Formula :	C₉H₆F₃N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QFHVHZJGQWMBTE-UHFFFAOYSA-N
M.W :	185.15	Pubchem ID :	10932124
Synonyms :

Calculated chemistry of [ 51310-54-4 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.3
TPSA :	15.79 Å²

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) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	4.34
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	3.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.0917 mg/ml ; 0.000495 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.201 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.17
Solubility :	0.0125 mg/ml ; 0.0000676 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Safety of [ 51310-54-4 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 51310-54-4 ]

* 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.

Upstream synthesis route of [ 51310-54-4 ]
Downstream synthetic route of [ 51310-54-4 ]

[ 51310-54-4 ] Synthesis Path-Upstream 1~8

1
[ 120-72-9 ]
[ 2926-29-6 ]
[ 51310-54-4 ]
[ 51310-55-5 ]

Yield	Reaction Conditions	Operation in experiment
12 %Spectr.	With 1,1,1,3',3',3'-hexafluoro-propanol; 2-tert-butylanthraquinine; ammonium carbonate In acetonitrile at 33℃; for 24 h; Irradiation; Sealed tube	General procedure: The desired indole (0.3 mmol, 1 eq) was mixed with sodium trifluoromethylsulfinate (0.6 mmol, 2 eq), 2-tert-butyl anthraquinone (0.06 mmol, 0.2 eq), ammonium carbonate (0.18 mmol, 0.6 eq), hexafluoroisopropyl alcohol (0.075 mmol, 0.25 eq), and acetonitrile (3 mL, 0.1 M) in a quartz tube and irradiated at 255 nm for 24 hours. The reaction was quenched with water and extracted with DCM or EtOAc (3 x 30 mL). The combined organic layers were dried over sodium sulfate, and the solvent removed in vacuo. The desired product was then isolated using preparative TLC with the appropriate solvent system.

Reference： [1] Journal of Fluorine Chemistry, 2018, vol. 214, p. 94 - 100

2
[ 17983-42-5 ]
[ 2314-97-8 ]
[ 120-72-9 ]
[ 51310-54-4 ]
[ 51310-55-5 ]

Reference： [1] Journal of Organic Chemistry, 1983, vol. 48, # 19, p. 3220 - 3234

3
[ 120-72-9 ]
[ 887144-94-7 ]
[ 51310-54-4 ]
[ 51310-55-5 ]
[ 172217-02-6 ]

Reference： [1] Chemistry - A European Journal, 2015, vol. 21, # 9, p. 3572 - 3575
[2] Chemical Science, 2016, vol. 7, # 3, p. 2030 - 2036

4
[ 120-72-9 ]
[ 383-73-3 ]
[ 51310-54-4 ]
[ 51310-55-5 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1989, p. 909 - 914

5
[ 120-72-9 ]
[ 1184-76-5 ]
[ 51310-54-4 ]
[ 51310-55-5 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993, # 6, p. 645 - 648

6
[ 120-72-9 ]
[ 2314-97-8 ]
[ 51310-54-4 ]
[ 51310-55-5 ]

Reference： [1] Journal of Fluorine Chemistry, 2010, vol. 131, # 1, p. 98 - 105

7
[ 120-72-9 ]
[ 887144-94-7 ]
[ 51310-54-4 ]
[ 51310-55-5 ]
[ 172217-02-6 ]

Reference： [1] Chemistry - A European Journal, 2015, vol. 21, # 9, p. 3572 - 3575
[2] Chemical Science, 2016, vol. 7, # 3, p. 2030 - 2036

8
[ 51310-54-4 ]
[ 1415716-58-3 ]

Reference： [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 10, p. 4173 - 4184
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 10, p. 4173 - 4184
[3] Patent: WO2015/167825, 2015, A1,

[ 51310-54-4 ] Synthesis Path-Downstream 1~68

1
[ 120-72-9 ]
[ 1184-76-5 ]
[ 51310-54-4 ]
[ 51310-55-5 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1993,p. 645 - 648

2
[ 120-72-9 ]
[ 383-73-3 ]
[ 51310-54-4 ]
[ 51310-55-5 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1989,p. 909 - 914

3
[ 17983-42-5 ]
[ 2314-97-8 ]
[ 120-72-9 ]
[ 51310-54-4 ]
[ 51310-55-5 ]

Reference： [1]Journal of Organic Chemistry,1983,vol. 48,p. 3220 - 3234

4
[ 50-00-0 ]
[ 51310-54-4 ]
[ 124-40-3 ]
[ 174907-42-7 ]

Reference： [1]Heterocycles,1996,vol. 42,p. 513 - 516
[2]Chemical and Pharmaceutical Bulletin,1997,vol. 45,p. 932 - 935

5
<2-(N-Trifluoroacetylamino)benzyl>triphenylphosphonium bromide [ No CAS ]
[ 51310-54-4 ]

Reference： [1]Heterocycles,1996,vol. 42,p. 513 - 516
[2]Journal of the Chemical Society. Perkin transactions I,1996,p. 1261 - 1268

6
[ 383-63-1 ]
[ 82185-43-1 ]
[ 51310-54-4 ]

Reference： [1]Heterocycles,1996,vol. 43,p. 1471 - 1475

7
N-[2-(bromomethyl)phenyl]-2,2,2-trifluoroacetimidoyl chloride [ No CAS ]
[ 51310-54-4 ]

Reference： [1]Synlett,2007,p. 447 - 450

8
N-[2-(chloromethyl)phenyl]-2,2,2-trifluoroacetimidoyl chloride [ No CAS ]
[ 51310-54-4 ]

Reference： [1]Journal of Fluorine Chemistry,2007,vol. 128,p. 1143 - 1152

9
[ 5344-90-1 ]
[ 51310-54-4 ]

Reference： [1]Journal of Fluorine Chemistry,2007,vol. 128,p. 1143 - 1152

10
(Z)-2,2,2-trifluoro-N-(o-tolyl)acetimidoyl chloride [ No CAS ]
[ 51310-54-4 ]

Reference： [1]Organic Letters,2016,vol. 18,p. 1932 - 1935
[2]Synlett,2007,p. 447 - 450

11
[ 95-53-4 ]
m-nitro-benzenesulfonyl chloride [ No CAS ]
[ 51310-54-4 ]

Reference： [1]Journal of Fluorine Chemistry,2007,vol. 128,p. 1143 - 1152

12
[ 95-53-4 ]
2.5.6.1¹.3¹-pentabromo-4-acetoxy-1.3-dimethyl-benzene [ No CAS ]
[ 51310-54-4 ]

Reference： [1]Synlett,2007,p. 447 - 450

13
[ 51310-54-4 ]
[ 174907-40-5 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1997,vol. 45,p. 932 - 935
[2]Heterocycles,1996,vol. 42,p. 513 - 516

14
[ 51310-54-4 ]
[ 191533-64-9 ]