ethyl 2-(piperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

• ChemBase ID: 22520
• Molecular Formular: C12H15F3N2O2S
• Molecular Mass: 308.3199096
• Monoisotopic Mass: 308.08063339
• SMILES: s1c(nc(c1C(=O)OCC)C(F)(F)F)N1CCCCC1
• Canonical SMILES: CCOC(=O)c1sc(nc1C(F)(F)F)N1CCCCC1
• InChI: InChI=1S/C12H15F3N2O2S/c1-2-19-10(18)8-9(12(13,14)15)16-11(20-8)17-6-4-3-5-7-17/h2-7H2,1H3
• InChIKey: XWDSUHQVOIRDMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(piperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(piperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-(piperidin-1-yl)-4-trifluoromethyl-1,3-thiazole-5-carboxylate; Ethyl 2-(piperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD09750909
• PubChem SID: 160985827
• PubChem CID: 26598045

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0311217
• LogD (pH = 7.4): 4.0311217
• Log P: 4.0311217
• Molar Refractivity: 69.47 cm^3
• Polarizability: 25.394985 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false