367-34-0|2,4,5-Trifluoroaniline| Ambeed

CAS No. :	367-34-0
Formula :	C₆H₄F₃N
M.W :	147.10
SMILES Code :	C1=C(F)C(=CC(=C1N)F)F
MDL No. :	MFCD00007649
InChI Key :	QMYVWJVVVMIBMM-UHFFFAOYSA-N
Pubchem ID :	94953

Safety of [ 367-34-0 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 367-34-0 ] Show Less

Physicochemical Properties

Num. heavy atoms	10
Num. arom. heavy atoms	6
Fraction Csp3	0.0
Num. rotatable bonds	0
Num. H-bond acceptors	3.0
Num. H-bond donors	1.0
Molar Refractivity	30.72
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	26.02 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.47
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	1.54
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.95
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	2.78
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	2.4
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.23

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.17
Solubility	1.0 mg/ml ; 0.00682 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-1.7
Solubility	2.96 mg/ml ; 0.0202 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-2.85
Solubility	0.205 mg/ml ; 0.0014 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.1 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	2.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	2.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.24

Application In Synthesis of [ 367-34-0 ]

* 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 [ 367-34-0 ]

[ 367-34-0 ] Synthesis Path-Downstream 1~54

1
[ 367-34-0 ]
[ 327-54-8 ]

References: [1]Journal of the American Chemical Society,1951,vol. 73,p. 153.
Journal of the American Chemical Society,1959,vol. 81,p. 94,98.

2
[ 367-34-0 ]
[ 17533-08-3 ]

References: [1]Canadian Journal of Chemistry,1967,vol. 45,p. 2569 - 2575.

3
[ 367-34-0 ]
[ 541-41-3 ]
[ 1997-88-2 ]

References: [1]Journal of Medicinal Chemistry,1964,vol. 7,p. 572 - 573.

4
[ 367-34-0 ]
[ 108-23-6 ]
[ 2354-92-9 ]

References: [1]Journal of Medicinal Chemistry,1964,vol. 7,p. 572 - 573.

5
[ 591-50-4 ]
[ 201230-82-2 ]
[ 367-34-0 ]
N-(2,4,5-Trifluoro-phenyl)-benzamide [ No CAS ]

References: [1]Journal of Organic Chemistry,1992,vol. 57,p. 6351 - 6354.

6
[ 367-34-0 ]
[ 108-24-7 ]
[ 366-50-7 ]

Yield	Reaction Conditions	Operation in experiment
92%	With pyridine; for 2h;Heating;	A solution of 2,4,5 -trifluoroaniline 11 (25 g, 170 mmol) in anhydrous pyridine (14.4 mL, 178 mmol) was treated with acetic anhydride (16.9 mL, 178 mmol) and heated to 120 °C for 2 hours. After cooling to room temperature, the solution was poured into ice-cold water (150 mL). The resulting precipitate was filtered, dissolved in ethyl acetate, dried over anhydrous Na2S04, filtered, and concentrated. The residue was dried to give 2,4,5- trifluoroacetanilide (12) (29.63 g, 92percent) as a yellow solid. 1H NMR (CDC13, 400MHz) delta 8.35- 8.26 (m, 1 H), 7.01-6.93 (m, 1 H), 2.22 (s, 3 H); 19F NMR (CDC13) delta -133.45 - -133.54 (m, IF), -139.56 - -139.67 (m, IF), -140.14 - -140.28 (m, IF).

References: [1]Patent: WO2016/25632,2016,A1 .Location in patent: Paragraph 0151; 0152.
[2]Journal of Medicinal Chemistry,2005,vol. 48,p. 3141 - 3152.
[3]Chemistry of Materials,2016,vol. 28,p. 6390 - 6400.

7
[ 243984-26-1 ]
[ 367-34-0 ]
ethyl 6-[N-(2,4,5-trifluorophenyl)sulfamoyl]-1-cyclohexene-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Example 40 By the procedure similar to that employed in Example 33, ethyl 2-chlorosulfonyl-1-cyclohexene-1-carboxylate (0.40 g) obtained in Reference Example 2 was reacted with <strong>[367-34-0]2,4,5-trifluoroaniline</strong> (0.31 g) to yield ethyl 6-[N-(2,4,5-trifluorophenyl)sulfamoyl]-1-cyclohexene-1-carboxylate (Compound 43; 0.30 g) as white crystals. 1H-NMR (d6-DMSO)delta: 1.13 (3H, t, J=7.0 Hz), 1.55-1.85 (2H, m), 1.96-2.48 (4H, m), 4.05 (2H, q, J=7.0 Hz), 4.35 (1H, d, J=4.4 Hz), 7.14 (1H, br), 7.47-7.71 (2H, m), 10.17 (1H, s).

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 7457 - 7467.
[2]Patent: US6495604,2002,B1 .

8
[ 345924-12-1 ]
[ 367-34-0 ]
5-methoxy-2-(2,4,5-trifluoro-phenylamino)-benzoic acid methyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 334 - 343.

9
[ 367-34-0 ]
[ 132338-45-5 ]
3-methoxy-2-(2,4,5-trifluoro-phenylamino)-benzoic acid methyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 334 - 343.

10
[ 367-34-0 ]
[ 216768-18-2 ]
4-methoxy-2-(2,4,5-trifluoro-phenylamino)-benzoic acid methyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 334 - 343.

11
[ 475301-75-8 ]
[ 367-34-0 ]
C₂₂H₂₂F₃N₃O₄S [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 1202 - 1206.

12
[ 367-25-9 ]
[ 367-34-0 ]
[ 3862-73-5 ]

References: [1]Journal of Fluorine Chemistry,2005,vol. 126,p. 661 - 667.

13
[ 367-34-0 ]
[ 75-36-5 ]
[ 366-50-7 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 4053 - 4058.

14
[ 367-34-0 ]
[ 917-61-3 ]
[ 959861-88-2 ]

Yield	Reaction Conditions	Operation in experiment
	In water; acetic acid; at 20℃; for 18h;	Intermediate 3: (2,4,5-TrifluorophenvDurea; <strong>[367-34-0]2,4,5-Trifluoroaniline</strong> (736 mg; 5.00 mmol) was dissolved in glacial acetic acid (2.4 mL) and water (4.8 mL). To this solution was added slowly, with stirring at ambient <n="51"/>temperature, a solution of sodium cyanate (651 nig; 10.00 mmol). Almost at once, a white precipitate formed. The mixture was stirred for 18hrs at RT. The mixture was cooled to 0 °C, before filtration. The crude solid product was washed with a little water and dried, then dissolved in 5 mL of a mixture of DMSO:CH3CN: Water (70:20:10) and chromatographed on a Merck HyperPrep BDS Cl 8 15 mum column, usingH2O:CH3CN(20percent-90percent):TFA(0.2percent). Product fractions were collected and evaporated to colourless needles which were dried to give the title product (521mg). 1H NMR delta 6.10 (s, 2H), 7.53 (q, IH), 8.08 - 8.27 (m, IH)5 8.41 (s, IH). MS m/e MH+ = 191.10

References: [1]Patent: WO2007/141538,2007,A1 .Location in patent: Page/Page column 49-50.

15
[ 367-34-0 ]
[ 3320-87-4 ]
C₁₃H₈N₃O₃F₃ [ No CAS ]

References: [1]Magnetic Resonance in Chemistry,2005,vol. 43,p. 389 - 397.

16
[ 367-34-0 ]
[ 906081-31-0 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 4053 - 4058.

17
[ 367-34-0 ]
3-amino-4,6-difluoro-2-nitro-phenol [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 4053 - 4058.

18
[ 367-34-0 ]
2-[(4,6-difluoro-7-hydroxy-1<i>H</i>-benzoimidazol-2-yl)-difluoro-methyl]-3-methyl-3<i>H</i>-benzoimidazole-5-carboxylic acid [2-(4-fluoro-phenoxy)-ethyl]-amide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 4053 - 4058.

19
[ 367-34-0 ]
[ 388-11-4 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 4053 - 4058.

20
[ 62-53-3 ]
α-chloro-propionic acid amide [ No CAS ]
[ 367-34-0 ]

References: [1]Journal of Fluorine Chemistry,2005,vol. 126,p. 661 - 667.

21
[ 371-40-4 ]
[ 367-34-0 ]

References: [1]Journal of Fluorine Chemistry,2005,vol. 126,p. 661 - 667.

22
[ 367-34-0 ]
[ 170881-41-1 ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 3141 - 3152.
[2]Patent: WO2016/25632,2016,A1 .
[3]Chemistry of Materials,2016,vol. 28,p. 6390 - 6400.

23
[ 367-34-0 ]
2,4,5-trifluorothioacetanilide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 3141 - 3152.
[2]Patent: WO2016/25632,2016,A1 .
[3]Chemistry of Materials,2016,vol. 28,p. 6390 - 6400.

24
[ 367-34-0 ]
[ 131105-93-6 ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 3141 - 3152.
[2]Patent: WO2016/25632,2016,A1 .
[3]Chemistry of Materials,2016,vol. 28,p. 6390 - 6400.

25
[ 367-34-0 ]
1-(2-amino-3,5,6-trifluoro-phenyl)-2,2,2-trifluoro-ethanone [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2805 - 2810.

26
[ 367-34-0 ]
2,2-Dimethyl-N-[3,4,6-trifluoro-2-(2,2,2-trifluoro-acetyl)-phenyl]-propionamide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2805 - 2810.

27
[ 367-34-0 ]
2-(2-amino-3,5,6-trifluoro-phenyl)-4-cyclopropyl-1,1,1-trifluoro-but-3-yn-2-ol [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2805 - 2810.

28
[ 367-34-0 ]
(+/-)-5,6,8-Trifluoro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2805 - 2810.

29
[ 367-34-0 ]
[ 185012-04-8 ]

References: [1]Magnetic Resonance in Chemistry,1996,vol. 34,p. 972 - 978.

30
[ 367-34-0 ]
1-Ethyl-5,6,8-trifluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid ethyl ester [ No CAS ]

References: [1]Magnetic Resonance in Chemistry,1996,vol. 34,p. 972 - 978.

31
[ 367-34-0 ]
[ 327-55-9 ]

References: [1]Journal of the American Chemical Society,1951,vol. 73,p. 153.
Journal of the American Chemical Society,1959,vol. 81,p. 94,98.

32
[ 367-34-0 ]
[ 377-69-5 ]

References: [1]Journal of the American Chemical Society,1951,vol. 73,p. 153.
Journal of the American Chemical Society,1959,vol. 81,p. 94,98.

33
[ 367-34-0 ]
[ 325-81-5 ]

References: [1]Journal of the American Chemical Society,1959,vol. 81,p. 94,95, 97.

34
[ 367-34-0 ]
[ 2267-67-6 ]

References: [1]Journal of the American Chemical Society,1959,vol. 81,p. 94,95, 97.

35
[ 367-34-0 ]
benzenediazonium sulphate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With nitrosylsulfuric acid; In water; acetic acid; at -20 - 30℃; for 1h;	PREPARATION EXAMPLES EXAMPLE 1 4.4 g (30 mmol) of <strong>[367-34-0]2,4,5-trifluoro-aniline</strong> are dissolved in 25 ml of acetic acid ("glacial acetic acid") and cooled using an ice-bath.. With stirring, 4.5 g (31.5 mmol) of nitrosylsulphuric acid are then added, the ice-bath is removed and the reaction mixture is stirred for an additional hour (first step). With stirring, the resulting diazonium salt solution is then added to a solution, cooled to 5° C., of 7.8 g (160 mmol) of sodium cyanide and 0.3 g (3 mmol) of copper(I) cyanide in 40 ml of water.. By simultaneous addition of approximately 80 ml of a 25percent strength aqueous solution of sodium carbonate, the PH is maintained approximately in the neutral range.. The reaction mixture is subsequently stirred for approximately another 15 minutes and then extracted twice with 100 ml of ethyl acetate each time.. The solvent is carefully distilled off under water pump vacuum from the combined organic extraction solutions. This gives 4.1 g (92percent pure product according to gas chromatographic analysis, i.e. 80percent of theory) of 2,4,5-trifluoro-benzonitrile as an oily residue.

References: [1]Patent: US6399807,2002,B1 .Location in patent: Page column 4.

36
[ 4701-17-1 ]
[ 367-34-0 ]
[ 637744-57-1 ]

Yield	Reaction Conditions	Operation in experiment
8.2%		To a solution of 2 g (13. [6 MMOL) OF] 2,4, 5-trifluorophenylamine and 2.66 g (13.9 [MMOL)] of 5-bromothiophene-2-carbaldehyde in 30 ml of EtOH, 9.4 g of molecular sieves (0.3 nm) were added and the mixture was refluxed for 20 hours. After this time the reaction mixture was cooled to room temperature, filtered and the solvent was evaporated in vacuo. The oil obtained was dissolved in 30 ml of [MEOH] and 0.51 g (13.6 [MMOL)] of NaBH4 were added in small portions, maintaining the temperature of the reaction at room temperature. The mixture was stirred at this temperature for 20 more hours. After this time the solvent was evaporated in vacuo and the residue was treated with 100 [ML] of water and extracted twice with ether. The organic layers were combined, washed with brine, dried over anhydrous MgSO4, filtered and evaporated to dryness to give 3.2 g of an oil. This 3. [2 G] were combined with 3. [5 G] obtained in a subsequent preparation and the total product obtained (6.7 g) was purified by chromatography on silica gel using mixtures of hexane/AcOEt 5: [1# ] 1: 1 as eluent. Appropriate fractions were combined to give 0.95 g of the title product as an oil. (global yield 8. [2percent).] MS [[M+1] + :] 321,323 [1H-NMR (CDC13) : 64.] 10 (bs, NH, [1H),] 4.40 (s, 2H), 6.40-6. 65 (m, 1H), 6.75-7. 10 (m, 3H).

References: [1]Patent: WO2004/840,2003,A2 .Location in patent: Page 26.

37
[ 367-34-0 ]
[ 821-48-7 ]
[ 255893-34-6 ]

Yield	Reaction Conditions	Operation in experiment
60%	In 1,2-dichloro-benzene; hexan-1-ol; for 7.5h;Heating / reflux;	A mixture of 0.74 g (5mmol) of <strong>[367-34-0]2,4,5-trifluoroaniline</strong>, 0.91 g (5 mmol) of bis-(2-chloroethyl)amine hydrochloride, 2.5 ml of o-dichlorobenzene, and 0.25 ml of n-hexanol was stirred at reflux temperature for 7.5 hours. After cooling to room temperature, the mixture was treated with 2N NaOH (10 ml) and extracted with diethyl ether (3 x 20 ml). Purification was carried out by flash chromatography eluding with dichloromethane:2N methanolic ammonia gradient from 100:5 to 100:10 to give 0.65 g of the title compound. Yield: 60percent. 1H-NMR (CDCl3, delta): 2.97-3.18 (m, 8H, piperazine CHs), 3.32 (s, 1H, NH); 6.68-7.00 (m, 2H, phenyl CHs).
	With sodium hydroxide; sodium carbonate; In methanol; hexane; chloroform; butan-1-ol;	EXAMPLE 4 (2,4,5-Trifluorophenyl)piperazine (Compound 4) A mixture of <strong>[367-34-0]2,4,5-trifluoroaniline</strong> (2.94 g, 20 mmol) and bis(2-chloroethyl)amine hydrochloride (3.56 g, 20 mmol) in butanol (10 mL) was heated at reflux for 24 hours. The mixture was cooled to room temperature, sodium carbonate (2.33 g, 22 mmol) was added, and the mixture was heated again at reflux. After 2 days, the mixture was cooled to room temperature, hexane (15 mL) and 3 N NaOH (25 mL) were added, and the resulting layers were separated. The aqueous layer was extracted with chloroform (3*25 mL) and the combined organic fractions were flashed over a column of silica gel. The silica gel was further eluted with a gradient of chloroform to chloroform/methanol (4:1). The solvent was removed from the combined fractions with Rf=0.20 [silica gel, chloroform/methanol (4:1)], giving the title compound as a yellow oil (1.028 g, 4.76 mmol, 24percent). ESI-MS m/z 217 (MH+).

References: [1]Patent: EP1200406,2004,B1 .Location in patent: Page 21.
[2]Patent: US2002/28760,2002,A1 .

38
cis-(+/-)-2-N-boc-azabicyclo[2.2.1]heptane-3-one [ No CAS ]
[ 367-34-0 ]
cis-(+/-)-2,4,5-trifluoro-1-[3-N-boc-aminocyclopentylcarboxamido]benzene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydride; In DMF (N,N-dimethyl-formamide); at 0℃; for 0.5h;	Example 27; (2S)-1-{2-[(3SR, lRS)-3-(2, 4, 5-Trifluoroanilinomethyl) cyclopentylamino] acetyl}- pyrrolidine-2-carbonitrile; Step 1: cis-(+)-2, 4, 5-trifluorol- [3-N-BOC-Aminocyclopentylcarboxamido] benzene; A solution of ()-2-V-BOC-Azabicyclo [2,2, 1 heptane-3-one (500 mg, 3.39 mmol) and 2,4, 5-trifluoroaniline (1.07 g, 5.094 mmol) in DMF (10 ml) was added to a suspension of sodium hydride (122 mg, 5. 09 mmol) in DMF (5 ml) at 0 °C under nitrogen atmosphere. The mixture was further stirred at the same temperature for 30 min. and then quenched with ice-cold water (50 ml). The mixture was extracted with EtOAc (2 x 50 ml) and washed with water (2 x 100 ml), brine (100 ml) and dried (Na2SO4). The solvent was evaporated under reduced pressure and the residue obtained was purified by silica gel column chromatography using 15 percent acetone in petroleum ether to give (725 mg) of the product as a white solid: IR (neat) 3434, 3304,2967, 1677,1539, 1429,1211, 1021 cari ; IH NMR (CDC13, 300 MHz) 5 1.44 (s, 9H), 1.52-2. 06 (m, 5H), 2.19-2. 28 (m, 1H), 2. 78-2. 85 (m, 1H), 4.11 (brs, 1H), 5.25 (m, 1H), 6.93-7. 02 (m, 1H), 7.33 (s, 1H), 2. 78-2. 85 (m, 1H).

References: [1]Patent: WO2005/75426,2005,A1 .Location in patent: Page/Page column 56-57.

39
[ 190728-25-7 ]
[ 32315-10-9 ]
[ 367-34-0 ]
[ 144-55-8 ]
N-(2,4,5-trifluorophenyl)-N'-{4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl}urea [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73%	With triethylamine; In toluene;	Example 219 N-(2,4,5-Trifluorophenyl)-N'-{4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl}urea [255] 6,7-Dimethoxy-4-(4-aminophenoxy)quinoline (50 mg) was dissolved in toluene (5 ml) with heat, after the addition of triethylamine (1 ml), triphosgene (55 mg) was added, and the admixture was refluxed with heat for 3 minutes. <strong>[367-34-0]2,4,5-Trifluoroaniline</strong> (75 mg) was added to the reaction mixture, and the admixture was refluxed with heat for 20 minutes. After the addition of aqueous sodium hydrogen carbonate, the reaction mixture was extracted 2 times with ethyl acetate, and the organic layer was then washed with brine and dried with anhydrous sodium sulfate. The solvent was removed by reduced-pressure distillation, and the resulting residue was purified by column chromatography on silica gel eluding with chloroform/acetone (10/1) to obtain 58 mg of the title compound (yield: 73percent). 1 H-NMR (DMSO-d6, 500 MHz): delta 3.94 (s, 3H), 3.95 (s, 3H), 6.45 (d, J=5.5Hz, 1H), 7.24 (d, J=8.6Hz, 2H), 7.40 (s, 1H), 7.52 (s, 1H), 7.59 (d, J=8.6Hz, 2H), 7.62~7.70 (m, 1H), 8.17~8.25 (m, 1H), 8.48 (d, J=4.9Hz, 1H), 8.76 (s, 1H), 9.23 (s, 1H) Mass spectrometry data (FD-MS, m/z): 469 (M+)

References: [1]Patent: US6143764,2000,A .

40
[ 127-19-5 ]
[ 133622-65-8 ]
[ 367-34-0 ]

Yield	Reaction Conditions	Operation in experiment
	In water;	Example 1 Preparation of 2,4,5-trifluoroaniline 300 parts of dimethyl acetamide was stirred at 5°C and 148 parts of 3-amino-2,5,6-trifluorobenzoic acid was added. The temperature was raised to 150°C, when CO2 was evolved, and the temperature maintained at 150°C for 1 [1/2 ] hours. The reaction mixture was distilled up to 190°C and the distillates drowned into 1500 parts of water with stirring. The white solid was filtered off, washed with water and dried to give 46 parts of product. The aqueous dimethyl acetamide was extracted with 2 x 500 parts of CH2Cl2 which in turn was washed with 3 x 250 parts of water. The CH2Cl2 solution as dried and evaporated to give 21 parts of solid. A total of 67 parts (60percent) of 2,4,5-trifluoroaniline was obtained.

References: [1]Patent: EP415585,1991,A1 .

41
[ 367-34-0 ]
[ 446-17-3 ]
2-(2,4,5-Trifluoro anilino)-4,5-difluoro-benzoic Acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With n-butyllithium; diisopropylamine;	EXAMPLE T 2-(2,4,5-Trifluoro anilino)-4,5-difluoro-benzoic Acid Using General Method 1, the reaction of 2.5 M solution of n-BuLi in hexanes (21 mL, 53 mmol), diisopropylamine (7.2 mL, 51 mmol), <strong>[367-34-0]2,4,5-trifluoro-aniline</strong> (2.5 g, 17 mmol), and 2,4,5-trifluorobenzoic acid (3.0 g, 17 mmol) provided 4.54 g of the crude title compound.

References: [1]Patent: US6331538,2001,B1 .

42
[ 14220-64-5 ]
[ 367-34-0 ]
[ 919990-63-9 ]

References: [1]Journal of Molecular Catalysis A: Chemical,2006,vol. 247,p. 65 - 72.

43
[ 367-34-0 ]
[ 1024109-24-7 ]

Yield	Reaction Conditions	Operation in experiment
67.5%		General procedure: Different substituted anilines 3 (10.0mmol) were added to a solution of hydrochloric acid (15mL, 3?4mol L?1), and then sodium nitrite (0.76g, 10.5mmol) dissolving in water (3mL) was dropwise added at 0°C. After 0.5h, tin (II) chloride (4.5g, 20mmol) in 10mL of concentrated hydrochloric acid was dropwise added to the above mixture. The reaction was vigorously stirred for 2h at 0°C, and then was filtered and washed with 3?4molL?1 hydrochloric acid. The precipitate was dissolved in water and filtered. The filtrate was adjusted to pH 12, and the generated solid was collected and dried to afford different substituted phenylhydrazine 4a?k.

References: [1]Journal of the American Chemical Society,2008,vol. 130,p. 13023 - 13032.
[2]Bioorganic and Medicinal Chemistry,2018,vol. 26,p. 3541 - 3550.

44
[ 367-34-0 ]
[ 140-89-6 ]
[ 786657-48-5 ]

Yield	Reaction Conditions	Operation in experiment
40%	In N,N-dimethyl-formamide; at 95℃; for 7h;	Step 1: 5,6-Difluoro-benzothiazole-2-thiol A mixture of 1 g (6.80 mmol) <strong>[367-34-0]2,4,5-trifluoroaniline</strong> and 1.33 g (8.16 mmol) potassium ethylxanthogenate in 5 mL dry N,N-dimethylformamide was heated in a 95° C. oil bath for 7 h. The reaction mixture was cooled to room temperature and diluted with water (15 mL). The mixture was acidified with aqueous HCl 2N. The precipitate was collected by filtration, washed with water and dried to provide 0.55 g (40percent) of the titled compound as a light yellow solid. MS(m/e): 201.9 (M-H+).

References: [1]Patent: US2009/163485,2009,A1 .Location in patent: Page/Page column 52.
[2]Journal of the American Chemical Society,2013,vol. 135,p. 15579 - 15584.

45
[ 1164273-77-1 ]
[ 367-34-0 ]
[ 1164273-98-6 ]

References: [1]Journal of Organic Chemistry,2009,vol. 74,p. 4697 - 4704.

46
[ 1164274-20-7 ]
[ 367-34-0 ]
[ 1164274-60-5 ]

References: [1]Journal of Organic Chemistry,2009,vol. 74,p. 4697 - 4704.

47
[ 1164274-21-8 ]
[ 367-34-0 ]
[ 1164274-61-6 ]

References: [1]Journal of Organic Chemistry,2009,vol. 74,p. 4697 - 4704.

48
[ 367-34-0 ]
[ 102-92-1 ]
2,4,5-trifluoroanilide of cinnamic acid [ No CAS ]

References: [1]Tetrahedron Letters,2009,vol. 50,p. 5245 - 5247.

49
[ 366-50-7 ]
[ 367-34-0 ]

References: [1]Tetrahedron Letters,2009,vol. 50,p. 5245 - 5247.
[2]Tetrahedron,2017,vol. 73,p. 1219 - 1229.

50
[ 75-44-5 ]
[ 367-34-0 ]
[ 932710-67-3 ]

References: [1]Bioorganic and Medicinal Chemistry,2009,vol. 17,p. 8102 - 8112.

51
[ 32315-10-9 ]
[ 367-34-0 ]
[ 134575-17-0 ]
[ 1003884-27-2 ]

Yield	Reaction Conditions	Operation in experiment
56%		To a stirred solution of triphosgene (1.11 g, 3.74 mmol) in dry dichloromethane (20 ml) was added, a mixture of <strong>[367-34-0]2,4,5-trifluroaniline</strong> (1.48 g, 10.1 mmol) and diisopropylethyl amine (1.43 g, 11.0 mmol) in dichloromethane (20 ml) at 0 0C, over a period of 30 min. The reaction mixture was allowed to stir at room temperature for 15 min. To this was added mixture of [(lalpha,5alpha,6alpha)-3-azabicyclo[3.1.0]hex-6-yl]carbamic acid fert-butyl ester (2.0 g, <n="58"/>10.1 mmol) diisopropylethyl amine (1.43 g, 11.0 mmol) in dichloromethane (20 ml) in one portion. The resulting mixture was allowed to stir at room temperature for 10 min and progress of reaction was monitored by TLC. The solvent was removed under reduced pressure. The residue was taken in ethyl acetate (50 ml) and washed with 10percent aqueous potassium bisulfate (10 ml), 5percent aqueous sodium bicarbonate (10 ml) and brine (10 ml), respectively. The organic layer was dried over anhydrous Na2SO4, filtered and concentrated under reduced pressure to yield a crude product, which was purified by column chromatography over silica gel (100-200 mesh) using 20percent ethyl acetate-hexanes as an eluent to give the title compound (2.10 g, 56percent). MS: m/z 370 (M-I)1HNMR (CDCl3, 400 MHz): delta 1.43 (s, 9H), 1.83 (s, 2H), 2.34 (s, IH), 3.57 (d, J = 9.6 Hz, 2H), 3.73 (d, J= 8.8 Hz, 2H), 6.88-6.95 (m, IH), 8.06-8.13 (m, IH).

References: [1]Patent: WO2008/10238,2008,A2 .Location in patent: Page/Page column 56-57.

52
[ 367-34-0 ]
[ 90-02-8 ]
C₁₃H₈F₃NO [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	toluene-4-sulfonic acid;Reflux;	Example 2Preparation of the ligand: In toluene 25 mmol (3.0 g) of Salicylaldehyde is mixed with 27.5 mmol (4.0 g) of a substituted aniline (<strong>[367-34-0]2,4,5-trifluoroaniline</strong>) and a small amount of p-toluenesulfonic acid as catalyst. The solution is heated for reflux and stirred 2-6 hours using a water separator. The solution is filtered, the solvent is removed in vacuo and the product recrystallized in methanol.Preparation of the complex: 10 mmol (2.5 g) of the respective ligand are dissolved in 150 ml of ethanol and stirred with 5 mmol (1.2 g) Ni(OAc)2.4H2O for two hours at 90° C. For purification the solution is concentrated in vacuo and the complex is precipitated with pentane and washed with pentane until the supernatant solution is clear and colorless. Drying the product in vacuo a green complex is obtained having the formula as shown above where R is trifluorobenzene and R' is hydrogen.Dimerization: 15.0 mg of the organometallic complex is activated with 10.9 ml MAO (10percent in toluene, Ni:Al=1:500). 15 ml of 1-hexene are added to 11 ml of the catalyst solution and the mixture is stirred for 5 hours at 0° C. Without being bound by any particular theory, the dimerization of alpha-hexene occurs as illustrated in the equation shown in FIG. 3.The reaction products depend on 1,2- or 2,1-insertion and are able to isomerize. FIG. 4 illustrates a GC spectra of the reaction products after five hours. From 29.9-33.2 min dodecenes are detected, octadecenes are detected from 34.0-34.8 min and higher oligomers are detected after 36 minutes.

References: [1]Patent: US2011/4040,2011,A1 .Location in patent: Page/Page column 3-4.

53
[ 367-34-0 ]
[ 130-15-4 ]
[ 1276184-21-4 ]

Yield	Reaction Conditions	Operation in experiment
70%	With copper diacetate; acetic acid; at 70℃; for 2h;	General procedure: The substituted naphthoquinones were prepared by the method reported in the literature with several modifications [9]. 1,4-Naphthoquinone (1 mmol), a substituted aniline (1 mmol) and an amount (0.1 mmol) of Cu(AcO)2 were solubilized by gently warming in AcOH (2 mL) for 30 min. The reaction mixture was gently warmed in a water bath for two hours at 70 °C. The solid that precipitated was separated by filtration and washed with an aqueous solution of NaHCO3 (10 percent) to neutralize the remaining acid. The reaction mixture was dissolved in a small amount of CH2Cl2 and was passed through a small silica gel column to remove the remaining copper salts. 4.9 Characterization of 2-(<strong>[367-34-0]2,4,5-trifluoroaniline</strong>)-1,4-naphthoquinone (3h) 1H (400MHz, DMSO-d6): delta 5.62 (d, 1H, 3, J=3.1Hz), 7.63 (dt, 1H, 6?, JoHF=10.8Hz, JmHF=7.9Hz), 7.76 (td, 2H, 3?, JoHF=10Hz, JmHF=7.4Hz), 7.80 (td, 1H, 7, Jo=7.5Hz, Jm=1.4Hz), 7.87 (td, 1H, 6, Jo=7.5Hz, Jm=1.3Hz), 7.95 (dd, 1H, 5, Jo=7.6Hz, Jm=0.98Hz), 8.07 (dd, 1H, 8, Jo=7.61Hz, Jm=0.97Hz), 9.12 (s, 1H, A); 13C{1H} (100MHz, DMSO-d6): delta 103.68 (3), 106.95 (dd, 3?, 2JC?F=26Hz, 2JC?F=22Hz), 116.19 (d, 6?, 2JC?F=20Hz), 122.06 (m, 1?), 125.40 (5), 126.12 (8), 130.27 (9), 132.34 (10), 132.87 (7), 134.97 (6), 145.92 (dm, 4?, 1JC?F=240Hz) [22], 146.69 (2), 147.64 (dm, 5?, 1JC?F=235Hz) [22], 151.92 (dd, 2?, 1JC?F=247Hz, 3JC?F=11Hz), 180.97 (1), 182.55 (4); High-Resolution EI-MS C16H8F3NO2 m/z calcd: 303.0507, found: 303.0507.
		General procedure: These compounds were prepared by a method previously reported in the literature by us [38?41]. 1,4-Naphthoquinone or 5-hydroxy-1,4-naphthoquinone (1 mmol) was dissolved in ethanol (10 mL) and an amount (0.1 mmol) of catalyst (FeCl3 or CeCl3) was added. The reaction mixture was stirred for 15 min to allow the reaction between the Lewis base (1,4-naphthoquinone) and catalyst. A solution of the substituted aniline (1 mmol) in ethanol (10 mL) was slowly added and the mixture was refluxed for 4 h. TLC analysis indicated only one product was formed. The resulting solid was filtered, washed with cold ethanol and recrystallized from ethanol. Total characterization of compounds 3a?k has been previously reported [38?41].

References: [1]Journal of Fluorine Chemistry,2011,vol. 132,p. 94 - 101.
[2]Journal of Fluorine Chemistry,2015,vol. 180,p. 152 - 160.
[3]Research on Chemical Intermediates,2017,vol. 43,p. 1813 - 1827.

54
[ 1410888-73-1 ]
[ 367-34-0 ]
[ 1334296-31-9 ]

References: [1]Molecules,2011,vol. 16,p. 7593 - 7607.

Historical Records

Technical Information

• Alkyl Halide Occurrence • Arndt-Eistert Homologation • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Hunsdiecker-Borodin Reaction • Hydride Reductions • Leuckart-Wallach Reaction • Mannich Reaction • Passerini Reaction • Petasis Reaction • Preparation of Amines • Preparation of Carboxylic Acids • Reactions of Amines • Reactions of Carboxylic Acids • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Specialized Acylation Reagents-Vilsmeier Reagent • Ugi Reaction

Related Functional Groups of
[ 367-34-0 ]

Fluorinated Building Blocks

A168447 [367-30-6]

2,5-Difluoroaniline

Similarity: 0.92

A668945 [3863-11-4]

3,4-Difluoroaniline

Similarity: 0.92

A174983 [153505-39-6]

3,4-Difluorobenzene-1,2-diamine

Similarity: 0.90

A156329 [700-17-4]

2,3,5,6-Tetrafluoroaniline

Similarity: 0.88

Amines

A168447 [367-30-6]

2,5-Difluoroaniline

Similarity: 0.92

A668945 [3863-11-4]

3,4-Difluoroaniline

Similarity: 0.92

A174983 [153505-39-6]

3,4-Difluorobenzene-1,2-diamine

Similarity: 0.90

A156329 [700-17-4]

2,3,5,6-Tetrafluoroaniline

Similarity: 0.88

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