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

• ChemBase ID: 264731
• Molecular Formular: C8H9F3N2O2S
• Molecular Mass: 254.2294696
• Monoisotopic Mass: 254.0336832
• SMILES: c1(nc(c(s1)C)C)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1sc(c(n1)C)C)OCC(F)(F)F
• InChI: InChI=1S/C8H9F3N2O2S/c1-4-5(2)16-6(12-4)13-7(14)15-3-8(9,10)11/h3H2,1-2H3,(H,12,13,14)
• InChIKey: UKSKKBFNTLJYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(dimethyl-1,3-thiazol-2-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(dimethyl-1,3-thiazol-2-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(4,5-dimethyl-1,3-thiazol-2-yl)carbamate

Database IDs

• MDL Number: MFCD18838648
• PubChem SID: 164320641
• PubChem CID: 53619519

CALCULATED PROPERTIES

• Acid pKa: 12.17517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9054399
• LogD (pH = 7.4): 2.9056082
• Log P: 2.9056172
• Molar Refractivity: 52.3242 cm^3
• Polarizability: 18.815187 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.424

Product Information

• Purity: 95%