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

• ChemBase ID: 264713
• Molecular Formular: C11H8F3N3O2S
• Molecular Mass: 303.2603296
• Monoisotopic Mass: 303.02893217
• SMILES: c1(nc(cs1)c1cnccc1)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1scc(n1)c1cccnc1)OCC(F)(F)F
• InChI: InChI=1S/C11H8F3N3O2S/c12-11(13,14)6-19-10(18)17-9-16-8(5-20-9)7-2-1-3-15-4-7/h1-5H,6H2,(H,16,17,18)
• InChIKey: VUUNDBWTRRPSPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483154
• PubChem SID: 164320623
• PubChem CID: 52908158

CALCULATED PROPERTIES

• Acid pKa: 12.103182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.924059
• LogD (pH = 7.4): 2.943526
• Log P: 2.9437897
• Molar Refractivity: 65.2837 cm^3
• Polarizability: 25.043146 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.18

Product Information

• Purity: 95%