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

• ChemBase ID: 262491
• Molecular Formular: C8H8F3N3O2S
• Molecular Mass: 267.2282296
• Monoisotopic Mass: 267.02893217
• SMILES: s1c(nnc1C1CC1)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1nnc(s1)C1CC1)OCC(F)(F)F
• InChI: InChI=1S/C8H8F3N3O2S/c9-8(10,11)3-16-7(15)12-6-14-13-5(17-6)4-1-2-4/h4H,1-3H2,(H,12,14,15)
• InChIKey: WUORKNDYMQJOHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195858
• PubChem SID: 164318401
• PubChem CID: 45792093

CALCULATED PROPERTIES

• Acid pKa: 11.90725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1474998
• LogD (pH = 7.4): 2.1474876
• Log P: 2.1475005
• Molar Refractivity: 54.6391 cm^3
• Polarizability: 19.26788 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 1.632

Product Information

• Purity: 95%