2-[(2,2,2-trifluoroethyl)sulfanyl]aniline

• ChemBase ID: 253213
• Molecular Formular: C8H8F3NS
• Molecular Mass: 207.2160296
• Monoisotopic Mass: 207.03295492
• SMILES: C(CSc1c(N)cccc1)(F)(F)F
• Canonical SMILES: Nc1ccccc1SCC(F)(F)F
• InChI: InChI=1S/C8H8F3NS/c9-8(10,11)5-13-7-4-2-1-3-6(7)12/h1-4H,5,12H2
• InChIKey: HENBDRLKMRCDES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2,2-trifluoroethyl)sulfanyl]aniline
• IUPAC Traditional name: 2-[(2,2,2-trifluoroethyl)sulfanyl]aniline
• Synonyms: 2-[(2,2,2-trifluoroethyl)thio]aniline

Database IDs

• MDL Number: MFCD08729259
• PubChem SID: 164309123
• PubChem CID: 13534559

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.4479172
• LogD (pH = 7.4): 2.4495687
• Log P: 2.4495897
• Molar Refractivity: 48.8674 cm^3
• Polarizability: 17.499416 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.762

Product Information

• Purity: 95%