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

• ChemBase ID: 264349
• Molecular Formular: C12H9F3N2O2S
• Molecular Mass: 302.2722696
• Monoisotopic Mass: 302.0336832
• SMILES: c1(nc(cs1)c1ccccc1)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1scc(n1)c1ccccc1)OCC(F)(F)F
• InChI: InChI=1S/C12H9F3N2O2S/c13-12(14,15)7-19-11(18)17-10-16-9(6-20-10)8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17,18)
• InChIKey: IIPKPJLCVVWAFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209532
• PubChem SID: 164320259
• PubChem CID: 47002189

CALCULATED PROPERTIES

• Acid pKa: 12.104255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.161456
• LogD (pH = 7.4): 4.1614537
• Log P: 4.161462
• Molar Refractivity: 67.4406 cm^3
• Polarizability: 25.84057 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.573

Product Information

• Purity: 95%