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

• ChemBase ID: 44329
• Molecular Formular: C10H10F3NS
• Molecular Mass: 233.2533096
• Monoisotopic Mass: 233.04860499
• SMILES: c1cc(ccc1C1SCCN1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)C1NCCS1)(F)F
• InChI: InChI=1S/C10H10F3NS/c11-10(12,13)8-3-1-7(2-4-8)9-14-5-6-15-9/h1-4,9,14H,5-6H2
• InChIKey: YWKHWMITZAALJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine
• IUPAC Traditional name: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine
• Synonyms: 2-[4-(Trifluoromethyl)phenyl]-1,3-thiazolane

Database IDs

• MDL Number: MFCD09027152
• PubChem SID: 162049092
• PubChem CID: 18526297

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6798842
• LogD (pH = 7.4): 2.3963306
• Log P: 2.9681265
• Molar Refractivity: 55.4152 cm^3
• Polarizability: 20.772253 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111 °C; 109-111°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%