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

• ChemBase ID: 264752
• Molecular Formular: C9H9F3N2O2S
• Molecular Mass: 266.2401696
• Monoisotopic Mass: 266.0336832
• SMILES: c1(nc(C2CC2)cs1)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1scc(n1)C1CC1)OCC(F)(F)F
• InChI: InChI=1S/C9H9F3N2O2S/c10-9(11,12)4-16-8(15)14-7-13-6(3-17-7)5-1-2-5/h3,5H,1-2,4H2,(H,13,14,15)
• InChIKey: HRPZFRZWHMBNMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089375
• PubChem SID: 164320662
• PubChem CID: 50989391

CALCULATED PROPERTIES

• Acid pKa: 12.115271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0395203
• LogD (pH = 7.4): 3.0395443
• Log P: 3.0395527
• Molar Refractivity: 54.6671 cm^3
• Polarizability: 19.984333 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.418

Product Information

• Purity: 95%