1-[4-(ethylsulfanyl)phenyl]-2,2,2-trifluoroethan-1-amine

• ChemBase ID: 807131
• Molecular Formular: C10H12F3NS
• Molecular Mass: 235.2691896
• Monoisotopic Mass: 235.06425505
• SMILES: NC(C(F)(F)F)c1ccc(cc1)SCC
• Canonical SMILES: CCSc1ccc(cc1)C(C(F)(F)F)N
• InChI: InChI=1S/C10H12F3NS/c1-2-15-8-5-3-7(4-6-8)9(14)10(11,12)13/h3-6,9H,2,14H2,1H3
• InChIKey: KPERSYFTFCUKTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethylsulfanyl)phenyl]-2,2,2-trifluoroethan-1-amine
• IUPAC Traditional name: 1-[4-(ethylsulfanyl)phenyl]-2,2,2-trifluoroethanamine
• Synonyms: 1-(4-ETHYLSULFANYL-PHENYL)-2,2,2-TRIFLUORO-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9138167
• LogD (pH = 7.4): 2.9940002
• Log P: 2.9951246
• Molar Refractivity: 57.2084 cm^3
• Polarizability: 21.464005 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%