2,2,2-trifluoroethyl N-(3-phenyl-1,2,4-thiadiazol-5-yl)carbamate

• ChemBase ID: 264740
• Molecular Formular: C11H8F3N3O2S
• Molecular Mass: 303.2603296
• Monoisotopic Mass: 303.02893217
• SMILES: n1c(NC(=O)OCC(F)(F)F)snc1c1ccccc1
• Canonical SMILES: O=C(Nc1snc(n1)c1ccccc1)OCC(F)(F)F
• InChI: InChI=1S/C11H8F3N3O2S/c12-11(13,14)6-19-10(18)16-9-15-8(17-20-9)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16,17,18)
• InChIKey: KILREJRXNFDMHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20501890
• PubChem SID: 164320650
• PubChem CID: 54592539

CALCULATED PROPERTIES

• Acid pKa: 11.854849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1082916
• LogD (pH = 7.4): 4.108278
• Log P: 4.1082926
• Molar Refractivity: 77.9008 cm^3
• Polarizability: 24.48091 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 2.879

Product Information

• Purity: 95%