2-methyl-5-[(trifluoromethyl)sulfanyl]aniline

• ChemBase ID: 291666
• Molecular Formular: C8H8F3NS
• Molecular Mass: 207.2160296
• Monoisotopic Mass: 207.03295492
• SMILES: Nc1cc(SC(F)(F)F)ccc1C
• Canonical SMILES: Cc1ccc(cc1N)SC(F)(F)F
• InChI: InChI=1S/C8H8F3NS/c1-5-2-3-6(4-7(5)12)13-8(9,10)11/h2-4H,12H2,1H3
• InChIKey: XHRPPIJDEOBMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[(trifluoromethyl)sulfanyl]aniline
• IUPAC Traditional name: 2-methyl-5-[(trifluoromethyl)sulfanyl]aniline
• Synonyms: 2-Methyl-5-((trifluoromethyl)thio)aniline

Database IDs

• CAS Number: 933673-21-3
• MDL Number: MFCD04972933
• PubChem SID: 180677197
• PubChem CID: 40427146

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6250663
• LogD (pH = 7.4): 3.6264498
• Log P: 3.6264675
• Molar Refractivity: 48.7851 cm^3
• Polarizability: 17.44186 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%