2,2,2-trifluoro-1-[4-(methylsulfanyl)phenyl]ethan-1-amine

• ChemBase ID: 806942
• Molecular Formular: C9H10F3NS
• Molecular Mass: 221.2426096
• Monoisotopic Mass: 221.04860499
• SMILES: NC(C(F)(F)F)c1ccc(cc1)SC
• Canonical SMILES: CSc1ccc(cc1)C(C(F)(F)F)N
• InChI: InChI=1S/C9H10F3NS/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h2-5,8H,13H2,1H3
• InChIKey: YUMYAWRXPKWVKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[4-(methylsulfanyl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2,2,2-trifluoro-1-[4-(methylsulfanyl)phenyl]ethanamine
• Synonyms: 2,2,2-TRIFLUORO-1-(4-METHYLSULFANYL-PHENYL)-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6606076
• LogD (pH = 7.4): 2.7409675
• Log P: 2.7420948
• Molar Refractivity: 52.4106 cm^3
• Polarizability: 19.648493 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%