[ CAS No. 96100-12-8 ]

Name: 96100-12-8|3-Amino-5-methylbenzotrifluoride|95%
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Quality Control of [ 96100-12-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 96100-12-8 ]

CAS No. :	96100-12-8	MDL No. :	MFCD01631580
Formula :	C₈H₈F₃N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WYDJMBLMXGCHOL-UHFFFAOYSA-N
M.W :	175.15 g/mol	Pubchem ID :	2737713
Synonyms :

Calculated chemistry of [ 96100-12-8 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.81
TPSA :	26.02 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) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	3.76
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.124 mg/ml ; 0.000706 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.0957 mg/ml ; 0.000546 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.0862 mg/ml ; 0.000492 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

Safety of [ 96100-12-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 96100-12-8 ]

* 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 [ 96100-12-8 ]
Downstream synthetic route of [ 96100-12-8 ]

[ 96100-12-8 ] Synthesis Path-Upstream 1~1

1
[ 401-79-6 ]
[ 67169-22-6 ]
[ 87617-23-0 ]
[ 96100-12-8 ]

Reference： [1] Journal of Organic Chemistry, 1986, vol. 51, # 20, p. 3903 - 3904

[ 96100-12-8 ] Synthesis Path-Downstream 1~33

1
[ 401-79-6 ]
[ 67169-22-6 ]
[ 87617-23-0 ]
[ 96100-12-8 ]

Reference： [1]Journal of Organic Chemistry,1986,vol. 51,p. 3903 - 3904

2
[ 96100-12-8 ]
[ 496794-78-6 ]
(3-methyl-5-trifluoromethyl-phenyl)-[4-(2-phenyl-imidazol-1-yl)-pyrimidin-2-yl]-amine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 1673 - 1677

3
[ 96100-12-8 ]
[ 871476-67-4 ]
[ 871476-66-3 ]

Yield	Reaction Conditions	Operation in experiment
26%; 25%	With N-chloro-succinimide; In acetonitrile; for 6h;Heating / reflux;	EXAMPLE 3; GENERAL PROCEDURE FOR THE CHLORINATION OF ANILINES 3.1 3.2; A solution of 3-methyl-5- (trifluoromethyl)aniline g, 11.4 mmol) and N- chlorosuccinimide (1.7 g, 12.7 mmol) in MeCN (15 mL) was heated for 6 h. Upon cooling the reaction was concentrated to dryness and the resulting mixture was purified by flash chromatography using hexane/EtOAc (95/5) to give compound 3.1 (587.8 mg, 25% yield) as a clear oil, followed by hexane/EtOAc (90/10) to obtain compound 3.2 (611.9 mg, 26% yield) as a colorless oil.

Reference： [1]Patent: WO2005/118575,2005,A1 .Location in patent: Page/Page column 84

4
[ 204394-69-4 ]
[ 96100-12-8 ]
[ 438248-64-7 ]

Yield	Reaction Conditions	Operation in experiment
78%		EXAMPLE 128 4-[3-Methyl-5-(trifluoromethyl)anilino]-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine The title compound was prepared from a mixture of 4-chloro-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine (50 mg, 0.193 mmol) and 3-methyl -5-(trifluoromethyl)aniline (51 mg, 0.290 mmol) similar to Example 117 and isolated as a yellow solid (60 mg, 78%). 1H NMR (DMSO-d6): 10.60 (s, 1H), 9.45-9.44 (m, 1H), 8.77-8.75 (m, 1H), 8.60-8.56 (m, 1H), 8.30 (s, 1H), 7.68 (s, 1H), 7.62-7.58 (m, 1H), 7.32 (s, 1H), 7.16 (s, 1H), 2.45 (s, 3H).

Reference： [1]Patent: US2003/69239,2003,A1

Yield	Reaction Conditions	Operation in experiment
83%		EXAMPLE VI 3-Methyl-5-Amino Benzotrifluoride At room temperature, 32.3 gms of crude nitrated product from Example V was added to a mixture of 150 ml MeOH and 30 gms (2.5 eq) of trimethylamine. The dark solution was charged with 1.6 gms of 50% wet 5% Pd/C catalyst and hydrogenated for 48 hours at 60 C. with hydrogen at 4 atms. The final solution was concentrated by distilling about half of the MeOH, diluted with 250 ml H2 O and washed 3 times with 100 ml CH2 Cl2. All of the organic extractions were combined, dried (Na2 SO4), filtered and concentrated to 24 gms of a dark liquid which was Kugelrohr distilled at 95-110 C./32 mm to 17.6 gms of light yellow colored crystals of 3-methyl-5-amino benzotrifluoride; mp 27-28 C. (83% yield).

6
[ 96100-12-8 ]
[ 149-73-5 ]
N,3-dimethyl-5-(trifluoromethyl)aniline [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 9722 - 9730

7
[ 96100-12-8 ]
1-methyl-1-(3-methyl-5-(trifluoromethyl)phenyl)-3-(naphthalen-1-yl)guanidine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 9722 - 9730

8
[ 96100-12-8 ]
3-(2-chloro-5-(trifluoromethyl)phenyl)-1-methyl-1-(3-methyl-5-(trifluoromethyl)phenyl)guanidine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 9722 - 9730

9
[ 96100-12-8 ]
3-(2-fluoro-5-(trifluoromethyl)phenyl)-1-methyl-1-(3-methyl-5-(trifluoromethyl)phenyl)guanidine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 9722 - 9730

10
[ 96100-12-8 ]
3-(2-bromo-5-(trifluoromethyl)phenyl)-1-methyl-1-(3-methyl-5-(trifluoromethyl)phenyl)guanidine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 9722 - 9730

11
[ 96100-12-8 ]
N-(3-methyl-5-(trifluoromethyl)-2-((trimethylsilyl)ethynyl)phenyl)benzenesulfonamide [ No CAS ]