2-(piperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 22521
• Molecular Formular: C10H11F3N2O2S
• Molecular Mass: 280.2667496
• Monoisotopic Mass: 280.04933326
• SMILES: s1c(nc(c1C(=O)O)C(F)(F)F)N1CCCCC1
• Canonical SMILES: OC(=O)c1sc(nc1C(F)(F)F)N1CCCCC1
• InChI: InChI=1S/C10H11F3N2O2S/c11-10(12,13)7-6(8(16)17)18-9(14-7)15-4-2-1-3-5-15/h1-5H2,(H,16,17)
• InChIKey: GETINQADFJCORZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(piperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(Piperidin-1-yl)-4-trifluoromethyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09743735
• PubChem SID: 160985828
• PubChem CID: 26986041

CALCULATED PROPERTIES

• Acid pKa: 3.9179506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7400136
• LogD (pH = 7.4): 0.124190636
• Log P: 3.3284197
• Molar Refractivity: 59.9523 cm^3
• Polarizability: 21.603294 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false