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

• ChemBase ID: 263877
• Molecular Formular: C10H7F3N4O2S
• Molecular Mass: 304.2483896
• Monoisotopic Mass: 304.02418114
• SMILES: s1c(nnc1NC(=O)OCC(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccccn1)OCC(F)(F)F
• InChI: InChI=1S/C10H7F3N4O2S/c11-10(12,13)5-19-9(18)15-8-17-16-7(20-8)6-3-1-2-4-14-6/h1-4H,5H2,(H,15,17,18)
• InChIKey: UPDVFAXOVGGIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705588
• PubChem SID: 164319787
• PubChem CID: 47002176

CALCULATED PROPERTIES

• Acid pKa: 11.862222
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4375865
• LogD (pH = 7.4): 2.4375734
• Log P: 2.4375877
• Molar Refractivity: 75.3719 cm^3
• Polarizability: 23.715508 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 1.606

Product Information

• Purity: 95%