4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 273958
• Molecular Formular: C7H6F3NO2S
• Molecular Mass: 225.1882496
• Monoisotopic Mass: 225.0071341
• SMILES: c1(c(nc(s1)CC(F)(F)F)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)CC(F)(F)F
• InChI: InChI=1S/C7H6F3NO2S/c1-3-5(6(12)13)14-4(11-3)2-7(8,9)10/h2H2,1H3,(H,12,13)
• InChIKey: JYHPIPGZGVCHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD14695234
• PubChem SID: 164329868
• PubChem CID: 52311125

CALCULATED PROPERTIES

• Acid pKa: 3.064894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.667242
• LogD (pH = 7.4): -1.7257203
• Log P: 1.7414588
• Molar Refractivity: 42.8983 cm^3
• Polarizability: 15.66691 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.572

Product Information

• Purity: 95%