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

• ChemBase ID: 264726
• Molecular Formular: C11H8F3N3O2S
• Molecular Mass: 303.2603296
• Monoisotopic Mass: 303.02893217
• SMILES: s1c(nnc1c1ccccc1)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccccc1)OCC(F)(F)F
• InChI: InChI=1S/C11H8F3N3O2S/c12-11(13,14)6-19-10(18)15-9-17-16-8(20-9)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,17,18)
• InChIKey: PMSGEOLYLKYLQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380595
• PubChem SID: 164320636
• PubChem CID: 50989392

CALCULATED PROPERTIES

• Acid pKa: 11.89512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2694094
• LogD (pH = 7.4): 3.2693968
• Log P: 3.26941
• Molar Refractivity: 77.9008 cm^3
• Polarizability: 24.482449 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.787

Product Information

• Purity: 95%