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

• ChemBase ID: 277151
• Molecular Formular: C9H10F3NS
• Molecular Mass: 221.2426096
• Monoisotopic Mass: 221.04860499
• SMILES: C(CSc1c(cc(cc1)C)N)(F)(F)F
• Canonical SMILES: Cc1ccc(c(c1)N)SCC(F)(F)F
• InChI: InChI=1S/C9H10F3NS/c1-6-2-3-8(7(13)4-6)14-5-9(10,11)12/h2-4H,5,13H2,1H3
• InChIKey: QOKADNKYDDRNET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-[(2,2,2-trifluoroethyl)sulfanyl]aniline
• IUPAC Traditional name: 5-methyl-2-[(2,2,2-trifluoroethyl)sulfanyl]aniline
• Synonyms: 5-methyl-2-[(2,2,2-trifluoroethyl)sulfanyl]aniline

Database IDs

• MDL Number: MFCD11636108
• PubChem SID: 164333061
• PubChem CID: 43302790

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.960263
• LogD (pH = 7.4): 2.9629765
• Log P: 2.963011
• Molar Refractivity: 53.9086 cm^3
• Polarizability: 19.23477 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.766

Product Information

• Purity: 95%