2,2,2-trifluoroethyl N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamate

• ChemBase ID: 264730
• Molecular Formular: C12H8F4N2O2S
• Molecular Mass: 320.2627328
• Monoisotopic Mass: 320.02426139
• SMILES: c1(nc(cs1)c1cc(F)ccc1)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1scc(n1)c1cccc(c1)F)OCC(F)(F)F
• InChI: InChI=1S/C12H8F4N2O2S/c13-8-3-1-2-7(4-8)9-5-21-10(17-9)18-11(19)20-6-12(14,15)16/h1-5H,6H2,(H,17,18,19)
• InChIKey: RYTSUFZNSLUZRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamate

Database IDs

• MDL Number: MFCD18483156
• PubChem SID: 164320640
• PubChem CID: 52908162

CALCULATED PROPERTIES

• Acid pKa: 12.104064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.304158
• LogD (pH = 7.4): 4.304156
• Log P: 4.304164
• Molar Refractivity: 67.657 cm^3
• Polarizability: 25.695171 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.724

Product Information

• Purity: 95%