3-[(1S)-1-amino-2,2,2-trifluoroethyl]-N,N,N-trimethylanilinium

• ChemBase ID: 807057
• Molecular Formular: C11H16F3N2+
• Molecular Mass: 233.2533496
• Monoisotopic Mass: 233.12655818
• SMILES: [N+](C)(C)(C)c1cc(ccc1)[C@@H](C(F)(F)F)N
• Canonical SMILES: N[C@H](C(F)(F)F)c1cccc(c1)[N+](C)(C)C
• InChI: InChI=1S/C11H16F3N2/c1-16(2,3)9-6-4-5-8(7-9)10(15)11(12,13)14/h4-7,10H,15H2,1-3H3/q+1/t10-/m0/s1
• InChIKey: GQCZYJIDIRSBSM-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-N,N,N-trimethylanilinium
• IUPAC Traditional name: 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-N,N,N-trimethylanilinium
• Synonyms: [3-((S)-1-AMINO-2,2,2-TRIFLUORO-ETHYL)-PHENYL]-TRIMETHYL-AMMONIUM

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8866129
• LogD (pH = 7.4): -1.8272305
• Log P: -1.8264182
• Molar Refractivity: 69.273 cm^3
• Polarizability: 21.692774 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%