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[ CAS No. 455-18-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 455-18-5
Chemical Structure| 455-18-5
Structure of 455-18-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 455-18-5 ]

CAS No. :455-18-5 MDL No. :MFCD00001826
Formula : C8H4F3N Boiling Point : -
Linear Structure Formula :CF3(C6H4)CN InChI Key :DRNJIKRLQJRKMM-UHFFFAOYSA-N
M.W : 171.12 Pubchem ID :67995
Synonyms :

Calculated chemistry of [ 455-18-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.16
TPSA : 23.79 ?2

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) : -5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 2.79
Log Po/w (WLOGP) : 3.73
Log Po/w (MLOGP) : 2.52
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 2.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.186 mg/ml ; 0.00109 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.194 mg/ml ; 0.00113 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.074 mg/ml ; 0.000433 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 455-18-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 UN#:3439
Hazard Statements:H301+H311+H331-H315-H319 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 455-18-5 ]

* 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.

  • Downstream synthetic route of [ 455-18-5 ]

[ 455-18-5 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 455-18-5 ]
  • [ 38980-96-0 ]
YieldReaction ConditionsOperation in experiment
72% With ammonium chloride; sodium methylate; In methanol; diethyl ether; 4-(Trifluoromethyl)benzamidine Hydrochloride A solution of 4-(trifluoromethyl)benzonitrile (Avocado 14514, 15 g) in anhydrous methanol (90 ml) was treated with sodium methoxide (0.50 g) and the resulting solution stirred for 4 d at ambient temperature. After this time, ammonium chloride (4.7 g) was added and the mixture stirred for a further day. The mixture was subsequently evaporated and the residual white solid triturated in diethyl ether, filtered and dried to afford of 4-(trifluoromethyl)benzamidine hydrochloride as a white solid (14.2 g, 72%). Mass spectrum 188 [M]+.
With hydrogenchloride; NaNH2; In ethanol; ethyl acetate; toluene; EXAMPLE 1 Preparation of p-(Trifluoromethyl)benzamidine Hydrochloride STR13 A stirred solution of p-(trifluoromethyl)-benzonitrile (100 g, 0.585 mol)in toluene is treated with NaNH2 (38 g, 0.878 mol. 90% pure) and dibenzo-18-crown-6 (1.5 g), heated at reflux temperatures for 4 hours, cooled to 10 C. and treated slowly with 175 ml of concentrated HCl over a 30 minute period. The resultant reaction mixture is filtered and the filtercake is washed with toluene and dried to give a powdery yellowish solid. The solid is dissolved in ethanol and filtered. The filtrate is concentrated in vacuo to give a yellow solid residue. The residue is slurried in ethyl acetate and filtered. The filtercake is washed with ether and dried to give the title product as a yellow solid, 132.3 g (quantitative yield), identified by 1 H-NMR, 13 C-NMR and 19 FNMR analyses.
4-(trifluoromethyl)benzimidamide hydrochloride To a 3-neck flask equipped with a reflux condenser was added 4-(trifluoromethyl)benzonitrile (80 g, 0.468 mol), NaNH2 (27.4 g, 0.701 mol), 18-Crown-6 (1.2 g) and toluene (350 mL). The solution was heated to reflux for 4 h. The mixture was cooled to 0 C. and concentrated aqueous HCl (140 mL) was added slowly. The precipitated solid was collected by filtration and washed with 1:2 methanol:dichloromethane (1:2, 250 mL) to provide 4-(trifluoromethyl)benzimidamide hydrochloride (53 g) as a yellow solid. 1H NMR (400 MHz, DMSO-d6) delta 9.83 (s, 2H), 9.62 (s, 2H), 8.09 (d, J=8.0 Hz, 2H), 7.90 (d, J=8.0 Hz, 2H).
General procedure: A 100 mL flask was charged with 30 mL of anhydrous MeOH, 10 mmol of the arylnitrile, and 1.0 mmol of sodium methoxide. The complex was protected from moisture and stirred for 48 h. Then, 10 mmol of NH4Cl was added and stirring was continued for 24 h. Unreacted NH4Cl was filtered, and methanol was stripped from the filtrate to afford the product aryl amidine hydrochlorides, which was dissolved in 2.5 mL 8M sodium hydroxide aqueous solution and stirred for 1 h. Then chloroform (20 ml x 3) and H2O (20 ml x 3) were added successively to extract the product, and the combined organic layer was dried with anhydrous MgSO4 and then evaporated under vacuum to remove the organic solvent to give the desired arylamidine.

  • 2
  • [ 455-18-5 ]
  • [ 75-16-1 ]
  • [ 306761-54-6 ]
YieldReaction ConditionsOperation in experiment
1.81 g Reference Example 27-3 2-[4-(Trifluoromethyl)phenyl]propane-2-amine To a solution of 4-(trifluoromethyl)benzonitrile (3.01 g) in diethyl ether (88.0 mL), methylmagnesium bromide (about 3.0 mol/L, solution in diethyl ether, 17.6mL) was added and the mixture was stirred at room temperature for 40 minutes. To the reaction mixture, tetraisopropyl orthotitanate (5.15 mL) was added slowly and thereafter the mixture was refluxed for 6 hours. After cooling the mixture to 0C, an aqueous solution of 20% sodium hydroxide was added and the mixture was stirred at room temperature for an hour. After phase separation, the aqueous layer was extracted with diethyl ether twice. The combined organic layers were passed through a phase separator and thereafter concentrated under reduced pressure. The resulting residue was dissolved in 5% hydrochloric acid and washed with diethyl ether twice. The aqueous layer was rendered basic with an aqueous solution of 20% sodium hydroxide and extracted with diethyl ether three times. The combined organic layers were washed with saturated brine and thereafter passed through a phase separator to be concentrated under reduced pressure. The resulting residue was purified by silica gel column chromatography (n-hexane:ethyl acetate = 95:5-10:90) to give the titled compound as a yellow oil (1.81 g). 1H NMR (300 MHz, CHLOROFORM-d) δ ppm 1.51 (s, 6 H) 7.54 - 7.69 (m, 4 H). MS ESI/APCI Dual posi: 204[M+H]+.
  • 3
  • [ 455-18-5 ]
  • [ 75-16-1 ]
  • [ 15996-84-6 ]
  • 4
  • [ 455-18-5 ]
  • [ 157869-15-3 ]
  • [ 1208259-10-2 ]
  • 5
  • [ 455-18-5 ]
  • 2-((4-ethoxyphenyl)ethynyl)-5-methylaniline [ No CAS ]
  • [ 157869-15-3 ]
  • (Z)-4-(1-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-2-(2-(4-(trifluoromethyl)phenyl)quinazolin-4-yl)vinyl)-7-methyl-2-(4-(trifluoromethyl)phenyl)quinazoline [ No CAS ]
  • 6
  • [ 455-18-5 ]
  • [ 157869-15-3 ]
  • (Z)-1,2-bis(4-methoxyphenyl)-1,2-bis(2-(4-(trifluoromethyl)phenyl)quinazolin-4-yl)ethene [ No CAS ]
  • 7
  • [ 455-18-5 ]
  • [ 917-54-4 ]
  • [ 306761-54-6 ]
YieldReaction ConditionsOperation in experiment
Step A: Anhydrous CeCl3 (0.84 g, 3.4 mmol) was stirred in dry THF (10 mL), at room temperature, under a N2 atmosphere for 2 h. Then, the solution was cooled at -78 C, followed by dropwise addition of MeLi (2.2 mL, 3.4 mmol, 1.6 M), and allowed to stir for 30 min at -78 C. Then, a solution of 4-methoxybenzonitrile (0.15 g, 1.1 mmol) in dry THF (5 mL) was added dropwise to the above solution. The crude reaction was stirred at room temperature overnight, quenched by adding 1.5 mL of concentrated NH4OH, and allowed to stir for 1 h at room temperature. The organic layer was filtered, dried over anhydrous Na2SO4, and concentrated in vacuo. The crude product was used for next reaction without further purification.
  • 8
  • [ 57772-50-6 ]
  • [ 455-18-5 ]
  • 8-methyl-2-(4-(trifluoromethyl)phenyl)quinazoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
38% With C39H32Cl2N5PRu; potassium tert-butylate; In tert-Amyl alcohol; at 130℃; for 2h;Sealed tube; General procedure: To an oven-dried 15 mL sealed tube were added 2-aminophenylmethanol 1 (0.425 mmol), benzonitrile 2(0.25 mmol), Ru cat. b (1.94 mg, 1 mol%), and KOtBu (14.02 mg, 0.5equiv) intamyl alcohol (1 mL) under an air atmosphere. The sealedtube was capped and heated at 130C for 2 h. The reaction mixturewas cooled down to room temperature and directly concentratedunder vacuum. The crude mixture was puried by preparative thin-layer-chromatography (petroleum ether/ethyl acetate 20/1) togive the desired product 3 or 4.
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