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

• ChemBase ID: 262752
• Molecular Formular: C6H5F3N2O2S
• Molecular Mass: 226.1763096
• Monoisotopic Mass: 226.00238307
• SMILES: c1(NC(=O)OCC(F)(F)F)nccs1
• Canonical SMILES: O=C(Nc1nccs1)OCC(F)(F)F
• InChI: InChI=1S/C6H5F3N2O2S/c7-6(8,9)3-13-5(12)11-4-10-1-2-14-4/h1-2H,3H2,(H,10,11,12)
• InChIKey: SCKXDWMZFBAHQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195871
• PubChem SID: 164318662
• PubChem CID: 45792149

CALCULATED PROPERTIES

• Acid pKa: 12.116458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1283243
• LogD (pH = 7.4): 2.1283777
• Log P: 2.1283863
• Molar Refractivity: 42.6764 cm^3
• Polarizability: 15.436841 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.475

Product Information

• Purity: 95%