2-({2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl}sulfanyl)aniline

• ChemBase ID: 95802
• Molecular Formular: C16H16F3NO2S
• Molecular Mass: 343.3639496
• Monoisotopic Mass: 343.08538442
• SMILES: S(c1c(cccc1)N)CC(COc1cccc(c1)C(F)(F)F)O
• Canonical SMILES: OC(CSc1ccccc1N)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3NO2S/c17-16(18,19)11-4-3-5-13(8-11)22-9-12(21)10-23-15-7-2-1-6-14(15)20/h1-8,12,21H,9-10,20H2
• InChIKey: USHTZDPKSCYLIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl}sulfanyl)aniline
• IUPAC Traditional name: 2-({2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl}sulfanyl)aniline
• Synonyms: 1-[(2-aminophenyl)thio]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol

Database IDs

• MDL Number: MFCD00126393
• PubChem SID: 162082451
• PubChem CID: 2780419

CALCULATED PROPERTIES

• Acid pKa: 14.062108
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4011667
• LogD (pH = 7.4): 3.4043736
• Log P: 3.4044147
• Molar Refractivity: 86.2089 cm^3
• Polarizability: 31.977997 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true