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CAS No. : | 34779-65-2 | MDL No. : | MFCD00153288 |
Formula : | C9H8F3NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RBYZOKNDDRTADS-UHFFFAOYSA-N |
M.W : | 203.16 | Pubchem ID : | 2760752 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.12 |
TPSA : | 43.09 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.39 cm/s |
Log Po/w (iLOGP) : | 1.42 |
Log Po/w (XLOGP3) : | 1.62 |
Log Po/w (WLOGP) : | 2.89 |
Log Po/w (MLOGP) : | 2.29 |
Log Po/w (SILICOS-IT) : | 2.35 |
Consensus Log Po/w : | 2.11 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.24 |
Solubility : | 1.17 mg/ml ; 0.00576 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.14 |
Solubility : | 1.48 mg/ml ; 0.00729 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.28 |
Solubility : | 0.106 mg/ml ; 0.00052 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.51 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 | UN#: | |
Hazard Statements: | H315-H319-H335 | Packing Group: | |
GHS Pictogram: |
* 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 |
---|---|---|
Multi-step reaction with 4 steps 1.1: triethylamine; trichlorophosphate / 1,2-dichloro-ethane / 20 min / -10 °C 1.2: 1 h / 0 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; copper(I) oxide / 1,4-dioxane / 2 h / 100 °C / Inert atmosphere 3.1: tetraethylammonium bromide; sodium hydroxide / 1,2-dichloro-ethane / 3.5 h / 60 °C 4.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; benzotriazol-1-ol / dichloromethane / 20 °C |
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