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

• ChemBase ID: 262488
• Molecular Formular: C5H4F3N3O2S
• Molecular Mass: 227.1643696
• Monoisotopic Mass: 226.99763204
• SMILES: c1(scnn1)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1scnn1)OCC(F)(F)F
• InChI: InChI=1S/C5H4F3N3O2S/c6-5(7,8)1-13-4(12)10-3-11-9-2-14-3/h2H,1H2,(H,10,11,12)
• InChIKey: CIWFWHVLSORFJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913180
• PubChem SID: 164318398
• PubChem CID: 45792091

CALCULATED PROPERTIES

• Acid pKa: 11.845781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2446393
• LogD (pH = 7.4): 1.2446249
• Log P: 1.2446396
• Molar Refractivity: 42.7992 cm^3
• Polarizability: 14.748607 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 0.689

Product Information

• Purity: 95%