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

• ChemBase ID: 264747
• Molecular Formular: C7H4F6N2O2S
• Molecular Mass: 294.1742792
• Monoisotopic Mass: 293.9897677
• SMILES: c1(nc(NC(=O)OCC(F)(F)F)sc1)C(F)(F)F
• Canonical SMILES: O=C(Nc1scc(n1)C(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C7H4F6N2O2S/c8-6(9,10)2-17-5(16)15-4-14-3(1-18-4)7(11,12)13/h1H,2H2,(H,14,15,16)
• InChIKey: WPIQMBCZSKMWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17480349
• PubChem SID: 164320657
• PubChem CID: 50989389

CALCULATED PROPERTIES

• Acid pKa: 12.090228
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3920848
• LogD (pH = 7.4): 3.3920767
• Log P: 3.392085
• Molar Refractivity: 48.2781 cm^3
• Polarizability: 17.263388 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 2.46

Product Information

• Purity: 95%