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

• ChemBase ID: 44469
• Molecular Formular: C12H16FNOS
• Molecular Mass: 241.3249432
• Monoisotopic Mass: 241.09366336
• SMILES: C1(NCCS1)c1ccc(cc1)OCCCF
• Canonical SMILES: FCCCOc1ccc(cc1)C1NCCS1
• InChI: InChI=1S/C12H16FNOS/c13-6-1-8-15-11-4-2-10(3-5-11)12-14-7-9-16-12/h2-5,12,14H,1,6-9H2
• InChIKey: YJMNOVGUJOGKGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-fluoropropoxy)phenyl]-1,3-thiazolidine
• IUPAC Traditional name: 2-[4-(3-fluoropropoxy)phenyl]-1,3-thiazolidine
• Synonyms: 3-Fluoropropyl 4-(1,3-thiazolan-2-yl)phenyl ether

Database IDs

• MDL Number: MFCD09027175
• PubChem SID: 162049232
• PubChem CID: 18526272

CALCULATED PROPERTIES

• Log P: 2.1935563
• Molar Refractivity: 65.3703 cm^3
• Polarizability: 25.597744 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13174143
• LogD (pH = 7.4): 1.590597

PROPERTIES

Physical Property

• Melting Point: 90 - 92 °C; 90-92°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%