2,2,2-trifluoroethyl N-(4-methyl-1,3-thiazol-2-yl)carbamate

• ChemBase ID: 264706
• Molecular Formular: C7H7F3N2O2S
• Molecular Mass: 240.2028896
• Monoisotopic Mass: 240.01803313
• SMILES: c1(nc(cs1)C)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1scc(n1)C)OCC(F)(F)F
• InChI: InChI=1S/C7H7F3N2O2S/c1-4-2-15-5(11-4)12-6(13)14-3-7(8,9)10/h2H,3H2,1H3,(H,11,12,13)
• InChIKey: JMLRQPBJFHTAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686208
• PubChem SID: 164320616
• PubChem CID: 54592535

CALCULATED PROPERTIES

• Acid pKa: 12.117322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2597094
• LogD (pH = 7.4): 2.259748
• Log P: 2.2597566
• Molar Refractivity: 47.2679 cm^3
• Polarizability: 17.119652 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.974

Product Information

• Purity: 95%