2-({1-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}sulfanyl)acetic acid

• ChemBase ID: 272976
• Molecular Formular: C12H9F3N2O2S
• Molecular Mass: 302.2722696
• Monoisotopic Mass: 302.0336832
• SMILES: c1(n(c2ccc(C(F)(F)F)cc2)ccn1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nccn1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O2S/c13-12(14,15)8-1-3-9(4-2-8)17-6-5-16-11(17)20-7-10(18)19/h1-6H,7H2,(H,18,19)
• InChIKey: ITJJRLXQVPKGPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({1-[4-(trifluoromethyl)phenyl]imidazol-2-yl}sulfanyl)acetic acid
• Synonyms: 2-({1-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}sulfanyl)acetic acid

Database IDs

• MDL Number: MFCD13465105
• PubChem SID: 164328886
• PubChem CID: 29063470

CALCULATED PROPERTIES

• Acid pKa: 3.5718992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1504592
• LogD (pH = 7.4): -0.39862385
• Log P: 1.7316968
• Molar Refractivity: 78.4445 cm^3
• Polarizability: 25.863344 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 3.32

Product Information

• Purity: 95%