Query Query
Results
Date
3 substances in Reaxys
2018-07-05 22h:19m:37s (UTC)
O
1. Query
O
NH
F
O
F F
Search as: As drawn ))
Copyright Š 2018 Elsevier Life Sciences IP Limited except certain content provided by third parties. Reaxys is a trademark of Elsevier Life Sciences IP Limited.
1/4
2018-07-05 22:25:49
Reaxys ID 3557819 View in Reaxys
1/3 CAS Registry Number: 79315-43-8 Chemical Name: (+/-)-N-[2-(2,5-dimethoxyphenyl)-1-methylethyl]-2,2,2-trifluoroacetamide; N-(trifluoroacetyl)-1-(2,5-dimethoxyphenyl)-2-aminopropane Linear Structure Formula: C13H16F3NO3 Molecular Formula: C13H16F3NO3 Molecular Weight: 291.27 Type of Substance: isocyclic InChI Key: CKEYUNCNEBUQDJ-UHFFFAOYSA-N Note:
O
O
NH
F
O
F F
Substance Label (4) Label References 29
Dowd; Herrick-Davis; Egan; DuPre; Smith; Teitler; Glennon; Journal of Medicinal Chemistry; vol. 43; nb. 16; (2000); p. 3074 - 3084, View in Reaxys
7a
Yue, Eddy W.; Gerdes, John M.; Mathis, Chester A.; Journal of Organic Chemistry; vol. 56; nb. 18; (1991); p. 5451 5456, View in Reaxys
2
Seggel; Yousif; Lyon; Titeler; Roth; Suba; Glennon; Journal of Medicinal Chemistry; vol. 33; nb. 3; (1990); p. 1032 1036, View in Reaxys
8
Glennon, Richard A.; Seggel, Mark R.; Soine, William H.; Herrick-Davis, Katherine; Lyon, Robert A.; Titeler, Milt; Journal of Medicinal Chemistry; vol. 31; nb. 1; (1988); p. 5 - 7, View in Reaxys
Druglikeness (1) 1 of 1
LogP
2.567
H Bond Donors
1
H Bond Acceptors
2
Rotatable Bonds
7
TPSA
47.56
Lipinski Number
4
Veber Number
2
Melting Point (2) 1 of 2
Melting Point [°C]
101 - 103
Solvent (Melting Point)
ethanol; H2O
Seggel; Yousif; Lyon; Titeler; Roth; Suba; Glennon; Journal of Medicinal Chemistry; vol. 33; nb. 3; (1990); p. 1032 - 1036, View in Reaxys 2 of 2
Melting Point [°C]
101 - 103
Glennon, Richard A.; Seggel, Mark R.; Soine, William H.; Herrick-Davis, Katherine; Lyon, Robert A.; Titeler, Milt; Journal of Medicinal Chemistry; vol. 31; nb. 1; (1988); p. 5 - 7, View in Reaxys Mass Spectrometry (1) Description (Mass References Spectrometry) spectrum; electron impact (EI)
Xu, Ya-Zhu; Lin, Huei-Ru; Lua, Chang-Ahai; Chen, Chinpiao; Journal of the Chinese Chemical Society; vol. 54; nb. 2; (2007); p. 493 - 502, View in Reaxys
Reaxys ID 15465849 View in Reaxys
Copyright © 2018 Elsevier Life Sciences IP Limited except certain content provided by third parties. Reaxys is a trademark of Elsevier Life Sciences IP Limited.
2/3
2/4
2018-07-05 22:25:49
CAS Registry Number: 122423-44-3 Chemical Name: N-[(R)-2-(2,5-dimethoxy-phenyl)-1-methyl-ethyl]-2,2,2-trifluoro-acetamide Linear Structure Formula: C13H16F3NO3 Molecular Formula: C13H16F3NO3 Molecular Weight: 291.27 InChI Key: CKEYUNCNEBUQDJ-MRVPVSSYSA-N Note:
F F O F HN O
O
Druglikeness (1) 1 of 1
LogP
2.567
H Bond Donors
1
H Bond Acceptors
2
Rotatable Bonds
7
TPSA
47.56
Lipinski Number
4
Veber Number
2
NMR Spectroscopy (1) 1 of 1
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
dimethylsulfoxide-d6
Original Text (NMR Spec- 1H NMR (DMSO, d6): δ ppm 1.25 (d, 3H), 2.82 (dd, 2H), 3.76 (s, 3H), 3.82 (s, 3H), 4.14 (m, 1H), troscopy) 6.69-6.83 (m, 3H), 7.45 (bm, 1H) Location
Page/Page column 8
Comment (NMR Spectroscopy)
Signals given
Signals [ppm]
1.25; 2.82; 3.76; 3.82; 4.14; 6.69 - 6.83; 7.45
Kind of signal
d, 3H; dd, 2H; s, 3H; s, 3H; m, 1H; m, 3H; bm, 1H
Patent; Alcon, Inc.; US2007/72920; (2007); (A1) English, View in Reaxys Mass Spectrometry (1) Description (Mass Location Spectrometry) LCMS (Liquid chromatography mass spectrometry); CI (Chemical ionization)
Page/Page column 8
Comment (Mass Spectrometry)
Peak
References
Molecular peak
292 m/z; 309 m/z
Patent; Alcon, Inc.; US2007/72920; (2007); (A1) English, View in Reaxys
Reaxys ID 11155611 View in Reaxys
Copyright © 2018 Elsevier Life Sciences IP Limited except certain content provided by third parties. Reaxys is a trademark of Elsevier Life Sciences IP Limited.
3/3
3/4
2018-07-05 22:25:49
2H
F
Chemical Name: (+/-)-N-[2-(2,5-dimethoxyphenyl)-1-methylethyl]-2,2,2-trifluoroacetamide-d6 Linear Structure Formula: C13H10 (2)H6F3NO3 Molecular Formula: C13H16F3NO3 Molecular Weight: 297.223 InChI Key: CKEYUNCNEBUQDJ-XERRXZQWSA-N Note:
2H
F O
F
O
2H
HN
2H
O
2H 2H
Druglikeness (1) 1 of 1
LogP
2.567
H Bond Donors
1
H Bond Acceptors
2
Rotatable Bonds
7
TPSA
47.56
Lipinski Number
4
Veber Number
2
Mass Spectrometry (1) Description (Mass References Spectrometry) spectrum; electron impact (EI); fragmentation pattern
Xu, Ya-Zhu; Lin, Huei-Ru; Lua, Chang-Ahai; Chen, Chinpiao; Journal of the Chinese Chemical Society; vol. 54; nb. 2; (2007); p. 493 - 502, View in Reaxys
Copyright © 2018 Elsevier Life Sciences IP Limited except certain content provided by third parties. Reaxys is a trademark of Elsevier Life Sciences IP Limited.
4/4
2018-07-05 22:25:49