2-{2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl}acetic acid

• ChemBase ID: 60032
• Molecular Formular: C12H8F3NO3S
• Molecular Mass: 303.2570296
• Monoisotopic Mass: 303.01769878
• SMILES: n1c(scc1CC(=O)O)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: OC(=O)Cc1csc(n1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C12H8F3NO3S/c13-12(14,15)19-9-3-1-7(2-4-9)11-16-8(6-20-11)5-10(17)18/h1-4,6H,5H2,(H,17,18)
• InChIKey: UGCKGOAARBQDHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl}acetic acid
• Synonyms: {2-[4-(Trifluoromethoxy)phenyl]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD13463543
• PubChem SID: 162025773
• PubChem CID: 37963753

CALCULATED PROPERTIES

• Acid pKa: 4.1081553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6894405
• LogD (pH = 7.4): 1.0075108
• Log P: 4.111519
• Molar Refractivity: 70.3739 cm^3
• Polarizability: 24.605812 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false