[ CAS No. 1017779-69-9 ] {[proInfo.proName]}

Name: 1017779-69-9|3-Fluoro-4-(trifluoromethoxy)aniline|97%
Brand: Ambeed
SKU: A120580
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3d Animation Molecule Structure of 1017779-69-9

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Quality Control of [ 1017779-69-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1017779-69-9 ]

SDS Specification

Alternatived Products of [ 1017779-69-9 ]

Product Details of [ 1017779-69-9 ]

CAS No. :	1017779-69-9	MDL No. :	MFCD09832383
Formula :	C₇H₅F₄NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NDCPAIUBKAIJTK-UHFFFAOYSA-N
M.W :	195.11	Pubchem ID :	19436618
Synonyms :

Calculated chemistry of [ 1017779-69-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.49
TPSA :	35.25 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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	4.0
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.278 mg/ml ; 0.00142 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.242 mg/ml ; 0.00124 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.95
Solubility :	0.22 mg/ml ; 0.00113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Safety of [ 1017779-69-9 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1017779-69-9 ]

* 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.

Downstream synthetic route of [ 1017779-69-9 ]

[ 1017779-69-9 ] Synthesis Path-Downstream 1~19

1
[ 1017779-69-9 ]
[ 1234502-34-1 ]

Reference： [1]European Journal of Medicinal Chemistry,2010,vol. 45,p. 3047 - 3055

2
[ 1017779-69-9 ]
2-bromo-3-fluoro-4-trifluoromethoxyaniline [ No CAS ]

Reference： [1]Patent: WO2015/84842,2015,A1

3
[ 1017779-69-9 ]
2,6-dibromo-3-fluoro-4-trifluoromethoxyaniline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
64%	With bromine; acetic acid; In dichloromethane; at 20℃;	[0094] (a) In a 20 mL vial was added <strong>[1017779-69-9]3-fluoro-4-trifluoromethoxyaniline</strong> (150 mg, 0.769 mmol) in acetic acid (0.5 mL) at room temperature. Bromine (118 , 2.30 mmol, 3 eq.) was added and the reaction was stirred for several hours. Dichloromethane (2 mL) was added to break up the solidified reaction mixture, followed by more bromine (40 , 0.781 mmol, 1 eq.) addition. After stirring for another hour, dichloromethane was removed by gently blowing a stream of nitrogen to the reaction mixture. The solid was filtered and washed thoroughly with water and then dried under vacuum to give 2, 6-dibromo-3-fluoro-4- trifluoromethoxyaniline as a white solid (172 mg, 0.489 mmol, 64% yield).

Reference： [1]Patent: WO2015/84842,2015,A1 .Location in patent: Paragraph 0094

4
[ 1017779-69-9 ]
1-(6-chloropyrazin-2-yl)-5,6-difluoro-2-methyl-1H-benzo[d]imidazole [ No CAS ]
6-(5,6-difluoro-2-methyl-1H-benzimidazol-1-yl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrazin-2-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
92%	With potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); XPhos; In 1,2-dimethoxyethane; at 100℃; for 4h;	Example 120 6-(5,6-difluoro-2-methyl-lH-benzimidazol-l-yl)-N-[3-fluoro-4- ) To a mixture of l-(6-chloropyrazin-2-yl)-5,6-difluoro-2-methyl-lH-benzo[d]imidazole (140 mg, 0.5 mmol) in DME was added K3P04 (360 mg, 0.85 mmol), Pd2dba3 (23 mg, 0.0125 mmol) and X-Phos (24 mg, 0.025 mmol). The reaction mixture was stirred at 100 C for 4 hours, then cooled to room temperature. The product was filtered and washed with DME, then dried under reduced pressure to give the title compound as a white solid (195 mg, 92%). ]H NMR (500 MHz, DMSO-i) delta 10.37 (br. s., 1 H), 8.40 (d, 7=2.52 Hz, 2 H), 7.91 (dd, 7=13.24, 2.52 Hz, 1 H), 7.66 - 7.81 (m, 2 H), 7.52 (t, 7=8.67 Hz, 1 H), 7.44 (dt, 7=8.99, 1.34 Hz, 1 H), 2.58 - 2.70 (S, 3 H); MS m/z 440.4 (ESI) [M+H]+.

Reference： [1]Patent: WO2015/76800,2015,A1 .Location in patent: Page/Page column 373

5
[ 32315-10-9 ]
[ 1017779-69-9 ]
[ 87120-72-7 ]
tert-butyl 4-(3-(3-fluoro-4-(trifluoromethoxy)phenyl)ureido)piperidine-1-carboxylate [ No CAS ]
C₁₅H₈F₈N₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		[0202j meta-Fluoro-4-(trifluoromethoxy)aniline (500 mg, 2.56 mmol) and triethylamine (388 mg, 3.84 mmol) were dissolved in CH2C12 (4 mL) and was added dropwisely into a solution of triphosgene (341 mg, 1.15 mmol) dissolved in CH2C12 (5 mL) at -78 C. The reaction mixture was stirred at 0 C for lh and was then cooled to -78 C. 4-amino-1-Boc- piperidine (769 mg, 3.84 mmol) and triethylamine (388 mg, 3.84 mmol) were dissolved in CH2C12 (4 mL) and the suspension was added dropwisely to the reaction mixture at -78 C. The reaction mixture was stirred at rt for 2h. The reaction was quenched by addition of water. The organic layer was isolated and the organic layer was further washed by HC1 solution (1M) for 4 times. The organic layer was dried over anhydrous magnesium sulfate and concentrated in vacuo yielding final crude product (1.05 g, 86% pure, 2.13 mmol, 83.4% yield). The impurities 38 were purified by column chromatography using EtOAc:Hex (1:1).[0203j ?H NMR (d6-DMSO, 300 Mhz): A: 8.77 (s, 1H), 7.66 (dd, J 13.5, 2.4 Hz, 1H), 7.38 (t, J 8.1 Hz, 1H), 7.10 (d, J 9Hz, 1H), 6.33 (d, J 7.5 Hz, 1H), 3.81 (d, J= 12.9 Hz, 2H), 3.6-3.8 (m, 1H), 2.8-3.0 (m, 2H), 1.78 (dd,J= 12.3Hz, 3.3Hz, 2H), 1.40 (s, 9H), 1.2-1.4 (m, 2H); 38: 9.28 (s, 1H), 7.69 (dd, J= 14.9, 2.4 Hz, 1H), 7.46 (t, J 9Hz, 1H), 7.2-7.3 (m, 1H)

Reference： [1]Patent: WO2015/148954,2015,A1 .Location in patent: Paragraph 0201; 0202; 0203

6
[ 32315-10-9 ]
[ 1017779-69-9 ]
[ 880361-98-8 ]
1-(3-fluoro-4-(trifluoromethoxy)phenyl)-3-(1-isobutyrylpiperidin-4-yl)urea [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
68.6%		[0193j Step 1[0194j Corresponding amine (1 equiv.) and triethylamine (1.5 equiv.) was dissolved in CH2C12 (54 mM corresponding to amine) and stirred at -78 C. Triphosgene (0.45 equiv.) dissolved in CH2C12 (20 mM, corresponding triphosgene) was added dropwise at -78 C. The reaction was then warm to rt and was stirred for 30 mm. The reaction was cooled to 0 C. Corresponding piperidine (1.5 equiv.) and triethylamine (1.5 equiv.) dissolved in CH2C12 (54 mM, corresponding piperidine) was added slowly and the reaction was further stirred at rt for 12 h. The reaction was quenched with the addition of HC1 solution (2M). The organic layer was collected and the aqueous layer was further extracted with EtOAc (EtOAc: Aqueous layer 1:1) for three times. The combined organic layer was washed with sat. NaC1 solution. The organic layer was dried over anhydrous magnesium sulfate and was concentrated in vacuo. The product was used without further purification.[0277j The reaction was carried out according to synthetic pathway 2. The 3-fluoro-4- (trifluoromethoxy)aniline (109 mg, 559 jimol) was reacted with 1-(4-aminopiperidin-1-yl)-2- methylpropan-1-one (143 mg, 838 jimol). The product was purified by flash chromatography using ethyl acetate :hexane (7:3). The product was further purified by recrystallization using methanol and water.[0278j Yield: 150 mg, 383 jimol, 68.6% yield. Purity (H-NMR): 95%

Reference： [1]Patent: WO2015/148954,2015,A1 .Location in patent: Paragraph 0193; 0194; 0276; 0277; 0278; 0279

7
[ 1017779-69-9 ]
2-(4-chloro-2-methoxyphenyl)-1-(6-fluoro-5-(trifluoromethoxy)-1H-indol-3-yl)ethanone [ No CAS ]