2-{2-[(3-fluorophenyl)amino]ethyl}-1λ6,2-thiazolidine-1,1-dione

• ChemBase ID: 285896
• Molecular Formular: C11H15FN2O2S
• Molecular Mass: 258.3124032
• Monoisotopic Mass: 258.08382695
• SMILES: S1(=O)(=O)N(CCNc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NCCN1CCCS1(=O)=O
• InChI: InChI=1S/C11H15FN2O2S/c12-10-3-1-4-11(9-10)13-5-7-14-6-2-8-17(14,15)16/h1,3-4,9,13H,2,5-8H2
• InChIKey: HPHZXGSFIBYAQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3-fluorophenyl)amino]ethyl}-1λ^6,2-thiazolidine-1,1-dione
• IUPAC Traditional name: 2-{2-[(3-fluorophenyl)amino]ethyl}-1λ^6,2-thiazolidine-1,1-dione
• Synonyms: 2-{2-[(3-fluorophenyl)amino]ethyl}-1$l^{6},2-thiazolidine-1,1-dione

Database IDs

• MDL Number: MFCD17992670
• PubChem SID: 180671427
• PubChem CID: 62566185

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36253285
• LogD (pH = 7.4): 0.36983368
• Log P: 0.36992756
• Molar Refractivity: 65.3797 cm^3
• Polarizability: 24.995687 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.782

Product Information

• Purity: 95%