2,2,2-trifluoroethyl N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]carbamate

• ChemBase ID: 262489
• Molecular Formular: C8H10F3N3O2S
• Molecular Mass: 269.2441096
• Monoisotopic Mass: 269.04458224
• SMILES: s1c(nnc1C(C)C)NC(=O)OCC(F)(F)F
• Canonical SMILES: CC(c1nnc(s1)NC(=O)OCC(F)(F)F)C
• InChI: InChI=1S/C8H10F3N3O2S/c1-4(2)5-13-14-6(17-5)12-7(15)16-3-8(9,10)11/h4H,3H2,1-2H3,(H,12,14,15)
• InChIKey: RDKQPUHQWIANES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(5-isopropyl-1,3,4-thiadiazol-2-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]carbamate

Database IDs

• MDL Number: MFCD13195857
• PubChem SID: 164318399
• PubChem CID: 45792092

CALCULATED PROPERTIES

• Acid pKa: 11.909538
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6112256
• LogD (pH = 7.4): 2.6112137
• Log P: 2.6112266
• Molar Refractivity: 56.4413 cm^3
• Polarizability: 19.931799 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.116

Product Information

• Purity: 95%