1-Methyl-4-(4-nitro-2-(trifluoromethyl)benzyl)piperazine
Grundinformationen
- CAS
694499-24-6- Standard-SMILES
CN1CCN(Cc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1- InChIKey
LIHFIIDGPWSVCX-UHFFFAOYSA-N- Summenformel
- C13H16F3N3O2
- Durchschnittliche Molmasse
- 303,28 g/mol
- Monoisotopische Masse
- 303,11946125
Namen und Bezeichner
- Bevorzugter Name
- 1-Methyl-4-(4-nitro-2-(trifluoromethyl)benzyl)piperazine
- IUPAC
- 1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
- Englischer Name
- 1-Methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]-piperazine
- Summenformel
- C13H16F3N3O2
- Molmasse
- 303.28
Namen und Synonyme
694499-24-61-Methyl-4-(4-nitro-2-(trifluoromethyl)benzyl)piperazinePiperazine, 1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]-WBE32EM8SQPiperazine, 1-methyl-4-((4-nitro-2-(trifluoromethyl)phenyl)methyl)-1-Methyl-4-[4-nitro-2-(trifluoromethyl)benzyl]piperazineRefChem:1970641-Methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazineMFCD166588071-Methyl-4-{[4-nitro-2-(trifluoromethyl)phenyl]methyl}piperazine1-Methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]-piperazineUNII-WBE32EM8SQ
Weitere Namen anzeigen
PotinibImpurity4Ponatinib Impurity 4PONATINIB INTERMEDIATES NO.41-Methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]1-(4-nitro-2-(trifluoroMethyl)benzyl)-4-Methylpiperazine1-methyl-4-(4-nitro-2-(trifluoromethyl)benzyl)piperazine4Piperazine, 1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]m...4-(4-Methylpiperazin-1-ylMethyl)-3-trifluoroMethyl nitrobenzene
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,3
- Polarare Oberfläche (TPSA)
- 52,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 7
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 21
- Formalladung
- 0
- Komplexität
- 365
Physikochemische Eigenschaften
- Siedepunkt
- 343.5 · 343.5±37.0 °C(Predicted)
- Dichte
- 1.305 · 1.305±0.06 g/cm3 (20 ºC 760 Torr)
- pka
- 7.46 · 7.46±0.10(Predicted)
- InChI
- InChI=1S/C13H16F3N3O2/c1-17-4-6-18(7-5-17)9-10-2-3-11(19(20)21)8-12(10)13(14,15)16/h2-3,8H,4-7,9H2,1H3
- InChIKey
- LIHFIIDGPWSVCX-UHFFFAOYSA-N
- SMILES
- N1(C)CCN(CC2=CC=C([N+]([O-])=O)C=C2C(F)(F)F)CC1
Chemie und Industrie
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