5-phenyl-1-(2,2,2-trifluoroethyl)-1H-imidazole-2-thiol

• ChemBase ID: 266359
• Molecular Formular: C11H9F3N2S
• Molecular Mass: 258.2627696
• Monoisotopic Mass: 258.04385396
• SMILES: n1(c(ncc1c1ccccc1)S)CC(F)(F)F
• Canonical SMILES: FC(Cn1c(S)ncc1c1ccccc1)(F)F
• InChI: InChI=1S/C11H9F3N2S/c12-11(13,14)7-16-9(6-15-10(16)17)8-4-2-1-3-5-8/h1-6H,7H2,(H,15,17)
• InChIKey: VGMDTVDXUFYCPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1-(2,2,2-trifluoroethyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 5-phenyl-1-(2,2,2-trifluoroethyl)imidazole-2-thiol
• Synonyms: 5-phenyl-1-(2,2,2-trifluoroethyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD11182662
• PubChem SID: 164322269
• PubChem CID: 43144526

CALCULATED PROPERTIES

• Acid pKa: 7.4687257
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.272145
• LogD (pH = 7.4): 3.121816
• Log P: 3.3782318
• Molar Refractivity: 61.8564 cm^3
• Polarizability: 23.911713 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.21

Product Information

• Purity: 95%