Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 31599-68-5 | MDL No. : | MFCD01713452 |
Formula : | C11H13ClF3NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KXLNFFBTSVJQCR-UHFFFAOYSA-N |
M.W : | 267.68 | Pubchem ID : | 208046 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.45 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 63.48 |
TPSA : | 21.26 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.82 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.98 |
Log Po/w (WLOGP) : | 3.62 |
Log Po/w (MLOGP) : | 2.42 |
Log Po/w (SILICOS-IT) : | 3.07 |
Consensus Log Po/w : | 2.42 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.51 |
Solubility : | 0.0835 mg/ml ; 0.000312 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.09 |
Solubility : | 0.218 mg/ml ; 0.000813 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.96 |
Solubility : | 0.0292 mg/ml ; 0.000109 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.55 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302+H312+H332-H315-H319-H335 | Packing Group: | N/A |
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 |
---|---|---|
80% | With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 20.0℃; for 72.0h; | In a 50 mL round-bottomed flask, <strong>[31599-68-5]2-(3-(trifluoromethyl)phenyl)morpholinehydrochloride</strong> (515 mg, 1.92 mmol) and DIPEA (249 mg, 336 )ll, 1.92 mmol) were combinedwith acetonitrile (10 ml) to give a white suspension. (S)-2-(trifluoromethyl)oxirane (323 mg,2.89 mmol) was added. The reaction mixture was stirred at room temperature for 3 days andthen was concentrated in vacuo. The reaction mixture was taken up in 100 mL dilute aqueousNaHC03 and extracted with dichloromethane (3 x 50 mL). The organic layers were dried overNa2S04 and concentrated in vacuo to afford 528 mg (80%) of(2S)-1,1,1-trifluoro-3-(2-(3-(trifluoromethyl)phenyl)morpholino )propan-2-ol, which was used as is in the next step. (M+Ht=344m/e. |
[ 1251033-05-2 ]
2-(3,4-Difluorophenyl)morpholine hydrochloride
Similarity: 0.77
[ 823782-74-7 ]
4-(2-(Trifluoromethyl)phenoxy)piperidine hydrochloride
Similarity: 0.76
[ 1683-49-4 ]
4-(3-(Trifluoromethyl)phenyl)piperidin-4-ol hydrochloride
Similarity: 0.76
[ 875444-08-9 ]
(4S,5R)-5-(3,5-Bis(trifluoromethyl)phenyl)-4-methyloxazolidin-2-one
Similarity: 0.72
[ 1188374-88-0 ]
3-[3-(Trifluoromethyl)phenoxy]-azetidine hydrochloride
Similarity: 0.71
[ 1251033-05-2 ]
2-(3,4-Difluorophenyl)morpholine hydrochloride
Similarity: 0.77
[ 823782-74-7 ]
4-(2-(Trifluoromethyl)phenoxy)piperidine hydrochloride
Similarity: 0.76
[ 1683-49-4 ]
4-(3-(Trifluoromethyl)phenyl)piperidin-4-ol hydrochloride
Similarity: 0.76
[ 823782-74-7 ]
4-(2-(Trifluoromethyl)phenoxy)piperidine hydrochloride
Similarity: 0.76
[ 1683-49-4 ]
4-(3-(Trifluoromethyl)phenyl)piperidin-4-ol hydrochloride
Similarity: 0.76
[ 875444-08-9 ]
(4S,5R)-5-(3,5-Bis(trifluoromethyl)phenyl)-4-methyloxazolidin-2-one
Similarity: 0.72
[ 1188374-88-0 ]
3-[3-(Trifluoromethyl)phenoxy]-azetidine hydrochloride
Similarity: 0.71
[ 1214741-14-6 ]
(S)-1-((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-2-phenylbut-3-en-2-amine fumarate
Similarity: 0.66
[ 1251033-05-2 ]
2-(3,4-Difluorophenyl)morpholine hydrochloride
Similarity: 0.77
[ 823782-74-7 ]
4-(2-(Trifluoromethyl)phenoxy)piperidine hydrochloride
Similarity: 0.76
[ 1188374-88-0 ]
3-[3-(Trifluoromethyl)phenoxy]-azetidine hydrochloride
Similarity: 0.71
[ 1251033-05-2 ]
2-(3,4-Difluorophenyl)morpholine hydrochloride
Similarity: 0.77