ethyl 4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carboxylate

• ChemBase ID: 807389
• Molecular Formular: C13H10F3NO2S
• Molecular Mass: 301.2842096
• Monoisotopic Mass: 301.03843423
• SMILES: s1c(nc(c1)c1ccc(cc1)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO2S/c1-2-19-12(18)11-17-10(7-20-11)8-3-5-9(6-4-8)13(14,15)16/h3-7H,2H2,1H3
• InChIKey: XNKCBYPFAKQKHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: ethyl 4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carboxylate
• Synonyms: 4-(4-TRIFLUOROMETHYL-PHENYL)-THIAZOLE-2-CARBOXYLIC ACID ETHYL ESTER

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0807924
• LogD (pH = 7.4): 4.0807924
• Log P: 4.0807924
• Molar Refractivity: 68.2554 cm^3
• Polarizability: 26.466846 Å^3
• Polar Surface Area: 39.19 Å^2

PROPERTIES

Product Information

• Purity: 98%