(2-sulfanyl-1-{2-[3-(trifluoromethyl)phenoxy]ethyl}-1H-imidazol-5-yl)methanol

• ChemBase ID: 100691
• Molecular Formular: C13H13F3N2O2S
• Molecular Mass: 318.3147296
• Monoisotopic Mass: 318.06498333
• SMILES: n1c(S)n(CCOc2cccc(c2)C(F)(F)F)c(c1)CO
• Canonical SMILES: OCc1cnc(n1CCOc1cccc(c1)C(F)(F)F)S
• InChI: InChI=1S/C13H13F3N2O2S/c14-13(15,16)9-2-1-3-11(6-9)20-5-4-18-10(8-19)7-17-12(18)21/h1-3,6-7,19H,4-5,8H2,(H,17,21)
• InChIKey: GAZPNJRIGPWEQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-sulfanyl-1-{2-[3-(trifluoromethyl)phenoxy]ethyl}-1H-imidazol-5-yl)methanol
• IUPAC Traditional name: (2-sulfanyl-3-{2-[3-(trifluoromethyl)phenoxy]ethyl}imidazol-4-yl)methanol
• Synonyms: 5-(Hydroxymethyl)-2-mercapto-1-{2-[3-(trifluoromethyl)phenoxy]ethyl}-1H-imidazole; 5-(Hydroxymethyl)-1-{2-[3-(trifluoromethyl)phenoxy]ethyl}-1H-imidazole-2-thiol 97%

Database IDs

• MDL Number: MFCD00215162
• PubChem SID: 162087356
• PubChem CID: 2776537

CALCULATED PROPERTIES

• Acid pKa: 7.2459445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4327397
• LogD (pH = 7.4): 2.165842
• Log P: 2.5304585
• Molar Refractivity: 74.6119 cm^3
• Polarizability: 27.724913 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-211°C

Safety Information

• Storage Warning: Irritant