2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetic acid

• ChemBase ID: 269441
• Molecular Formular: C6H4F3NO2S
• Molecular Mass: 211.1616696
• Monoisotopic Mass: 210.99148403
• SMILES: c1(nc(sc1)CC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)Cc1scc(n1)C(F)(F)F
• InChI: InChI=1S/C6H4F3NO2S/c7-6(8,9)3-2-13-4(10-3)1-5(11)12/h2H,1H2,(H,11,12)
• InChIKey: YYJWDFSNNBFGNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetic acid
• IUPAC Traditional name: [4-(trifluoromethyl)-1,3-thiazol-2-yl]acetic acid
• Synonyms: 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetic acid

Database IDs

• MDL Number: MFCD12131295
• PubChem SID: 164325351
• PubChem CID: 43535918

CALCULATED PROPERTIES

• Acid pKa: 3.4045208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17252272
• LogD (pH = 7.4): -1.490818
• Log P: 1.9110305
• Molar Refractivity: 37.6529 cm^3
• Polarizability: 14.051197 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.757

Product Information

• Purity: 95%