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

• ChemBase ID: 100682
• Molecular Formular: C14H15F3N2O2S
• Molecular Mass: 332.3413096
• Monoisotopic Mass: 332.08063339
• SMILES: n1c(SCCOc2cccc(c2)C(F)(F)F)n(c(c1)CO)C
• Canonical SMILES: OCc1cnc(n1C)SCCOc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N2O2S/c1-19-11(9-20)8-18-13(19)22-6-5-21-12-4-2-3-10(7-12)14(15,16)17/h2-4,7-8,20H,5-6,9H2,1H3
• InChIKey: JHIITJAKWTUWPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-methyl-2-({2-[3-(trifluoromethyl)phenoxy]ethyl}sulfanyl)-1H-imidazol-5-yl]methanol
• IUPAC Traditional name: [3-methyl-2-({2-[3-(trifluoromethyl)phenoxy]ethyl}sulfanyl)imidazol-4-yl]methanol
• Synonyms: 3-(2-{[5-(Hydroxymethyl)-1-methyl-1H-imidazol-2-yl]sulphanyl}ethoxy)benzotrifluoride; 5-(Hydroxymethyl)-1-methyl-2-({2-[3-(trifluoromethyl)phenoxy]ethyl}sulphanyl)-1H-imidazole; [1-Methyl-2-({2-[3-(trifluoromethyl)phenoxy]ethyl}thio)-1H-imidazol-5-yl]methanol 97%

Database IDs

• MDL Number: MFCD00215157
• PubChem SID: 162086578
• PubChem CID: 2775653

CALCULATED PROPERTIES

• Acid pKa: 14.425775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7386012
• LogD (pH = 7.4): 2.804855
• Log P: 2.805783
• Molar Refractivity: 79.5642 cm^3
• Polarizability: 29.538465 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-93°C

Safety Information

• Storage Warning: Irritant