Alternatived Products of [ 696589-32-9 ]
Product Details of [ 696589-32-9 ]
CAS No. : 696589-32-9
MDL No. : MFCD09047006
Formula :
C8 H9 F2 N
Boiling Point : -
Linear Structure Formula : -
InChI Key : QRNJBUWQFRAFGI-UHFFFAOYSA-N
M.W :
157.16
Pubchem ID : 16774610
Synonyms :
Calculated chemistry of [ 696589-32-9 ]
Physicochemical Properties
Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.93
TPSA : 12.03 Ų
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) : -6.2 cm/s
Lipophilicity
Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 2.37
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.67
Consensus Log Po/w : 2.27
Druglikeness
Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55
Water Solubility
Log S (ESOL) : -2.02
Solubility : 1.48 mg/ml ; 0.00945 mol/l
Class : Soluble
Log S (Ali) : -1.35
Solubility : 7.02 mg/ml ; 0.0447 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.79
Solubility : 0.0257 mg/ml ; 0.000164 mol/l
Class : Soluble
Medicinal Chemistry
PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25
Safety of [ 696589-32-9 ]
Application In Synthesis of [ 696589-32-9 ]
* 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.
Upstream synthesis route of [ 696589-32-9 ] Downstream synthetic route of [ 696589-32-9 ]
2
[ 696589-32-9 ]
[ 887703-77-7 ]
C22 H20 F3 N3 O2
[ No CAS ]
3
[ 696589-32-9 ]
[ 1092099-22-3 ]
[ 1092099-23-4 ]
Yield Reaction Conditions Operation in experiment
90%
The ketone (0.803 g, 3 mmol), <strong>[696589-32-9](2,4-difluoro-benzyl)-methyl-amine</strong> (0.71 g, 4.5 mmol) and acetic acid (cat.) was dissolved in DCM (20 ml) and the mixture was stirred for 20 min. After cooled to 0 C., NaBH(OAc)3 (1.27 g, 6 mmol) was carefully added, then the mixture was warmed to r.t and stirred overnight. The solution was washed with aq. NaHCO3, brine, dried and concentrated to afford the crude product as yellow oil (1.1 g) in 90% yield. MS m/e=409.9 [M+H]+.
4
[ 1550-35-2 ]
[ 593-51-1 ]
[ 696589-32-9 ]
5
[ 696589-32-9 ]
[ 5856-77-9 ]
N-(2,4-difluorobenzyl)-N,2,2-trimethylbutanamide
[ No CAS ]
6
[ 696589-32-9 ]
[ 903487-50-3 ]
2-bromo-N-(2,4-difluorobenzyl)-N,1-dimethylcyclopropane-1-carboxamide
[ No CAS ]
7
[ 696589-32-9 ]
[ 903487-50-3 ]
(1RS,5SR)-4-(2,4-difluorophenyl)-1,3-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
[ No CAS ]
(1RS,5SR)-4-(2,4-difluorophenyl)-1,3-dimethyl-3-azabicyclo[3.1.0]hexan-2-one
[ No CAS ]
Chemistry
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110K+ Compounds
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