2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidine

• ChemBase ID: 44325
• Molecular Formular: C10H10F3NOS
• Molecular Mass: 249.2527096
• Monoisotopic Mass: 249.04351961
• SMILES: c1cc(ccc1C1SCCN1)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)C1NCCS1)(F)F
• InChI: InChI=1S/C10H10F3NOS/c11-10(12,13)15-8-3-1-7(2-4-8)9-14-5-6-16-9/h1-4,9,14H,5-6H2
• InChIKey: HHPRGKSEVFESNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidine
• IUPAC Traditional name: 2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidine
• Synonyms: 2-[4-(Trifluoromethoxy)phenyl]-1,3-thiazolane; 2-[4-(Trifluoromethoxy)phenyl]-1,3-thiazolidine

Database IDs

• MDL Number: MFCD09027148
• PubChem SID: 162049088
• PubChem CID: 18526242

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2433894
• LogD (pH = 7.4): 2.9580123
• Log P: 3.5213897
• Molar Refractivity: 52.5118 cm^3
• Polarizability: 21.541233 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80 °C; 78-80°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%