(1S)-2,2,2-trifluoro-1-[2-(methylsulfanyl)phenyl]ethan-1-amine

• ChemBase ID: 806940
• Molecular Formular: C9H10F3NS
• Molecular Mass: 221.2426096
• Monoisotopic Mass: 221.04860499
• SMILES: N[C@H](C(F)(F)F)c1c(cccc1)SC
• Canonical SMILES: CSc1ccccc1[C@@H](C(F)(F)F)N
• InChI: InChI=1S/C9H10F3NS/c1-14-7-5-3-2-4-6(7)8(13)9(10,11)12/h2-5,8H,13H2,1H3/t8-/m0/s1
• InChIKey: OWLNHHNBXPNCRL-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2,2,2-trifluoro-1-[2-(methylsulfanyl)phenyl]ethan-1-amine
• IUPAC Traditional name: (1S)-2,2,2-trifluoro-1-[2-(methylsulfanyl)phenyl]ethanamine
• Synonyms: (S)-2,2,2-TRIFLUORO-1-(2-METHYLSULFANYL-PHENYL)-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6784942
• LogD (pH = 7.4): 2.741233
• Log P: 2.7420948
• Molar Refractivity: 52.4106 cm^3
• Polarizability: 19.649893 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%