2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 97635
• Molecular Formular: C5H2F3NO2S
• Molecular Mass: 197.1350896
• Monoisotopic Mass: 196.97583397
• SMILES: s1c(cnc1C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)C(F)(F)F
• InChI: InChI=1S/C5H2F3NO2S/c6-5(7,8)4-9-1-2(12-4)3(10)11/h1H,(H,10,11)
• InChIKey: POPWMBOAMPURLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 5-Carboxy-2-(trifluoromethyl)-1,3-thiazole; 2-(Trifluoromethyl)-1,3-thiazole-5-carboxylic acid

Database IDs

• PubChem SID: 162104963
• PubChem CID: 21611535

CALCULATED PROPERTIES

• Acid pKa: 3.1786659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6198735
• LogD (pH = 7.4): -1.7716697
• Log P: 1.6774544
• Molar Refractivity: 33.7576 cm^3
• Polarizability: 12.32842 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold