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

• ChemBase ID: 248721
• Molecular Formular: C10H12F3NS
• Molecular Mass: 235.2691896
• Monoisotopic Mass: 235.06425505
• SMILES: C(c1ccc(cc1)C(N)CSC)(F)(F)F
• Canonical SMILES: CSCC(c1ccc(cc1)C(F)(F)F)N
• InChI: InChI=1S/C10H12F3NS/c1-15-6-9(14)7-2-4-8(5-3-7)10(11,12)13/h2-5,9H,6,14H2,1H3
• InChIKey: MVRBFXYRJBBGAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-(methylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
• Synonyms: 2-(methylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD17223036
• PubChem SID: 164304631
• PubChem CID: 62790420

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.13448955
• LogD (pH = 7.4): 0.96143204
• Log P: 2.828999
• Molar Refractivity: 57.3012 cm^3
• Polarizability: 21.466217 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.461

Product Information

• Purity: 95%