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CAS No. : | 1150164-80-9 | MDL No. : | MFCD12026027 |
Formula : | C11H12F2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZYZZZXOHDXPMGK-UHFFFAOYSA-N |
M.W : | 230.21 | Pubchem ID : | 46739353 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 53.59 |
TPSA : | 35.53 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.72 cm/s |
Log Po/w (iLOGP) : | 2.67 |
Log Po/w (XLOGP3) : | 2.79 |
Log Po/w (WLOGP) : | 3.08 |
Log Po/w (MLOGP) : | 2.51 |
Log Po/w (SILICOS-IT) : | 2.72 |
Consensus Log Po/w : | 2.76 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.97 |
Solubility : | 0.245 mg/ml ; 0.00107 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.19 |
Solubility : | 0.148 mg/ml ; 0.000642 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.62 |
Solubility : | 0.0551 mg/ml ; 0.000239 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.09 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With copper In dimethyl sulfoxide at 60℃; for 12 h; Inert atmosphere | General procedure: To a suspension of activated Cu powder (2.6 eq.) in DMSO (0.38 M) was added the appropriate aryl iodide (1.0 eq.) and ethyl bromodifluoroacetate (1.0 eq.) or ethyl bromofluoroacetate (1.0 eq.) under nitrogen atmosphere. The reaction mixture was stirred at 60°C for 12 h. The reaction mixture was filtered through a pad of Celite® and washed with Et2O. The mixture was washed with aq. NH4Cl (sat., 2x) and brine (2x), then dried over MgSO4, filtered and concentrated in vacuo. The crude product was purified by silica gel column chromatography. |
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