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

• ChemBase ID: 113335
• Molecular Formular: C11H10F3NO2S
• Molecular Mass: 277.2628096
• Monoisotopic Mass: 277.03843423
• SMILES: N1C(C(=O)O)CSC1c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OC(=O)C1CSC(N1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H10F3NO2S/c12-11(13,14)7-3-1-6(2-4-7)9-15-8(5-18-9)10(16)17/h1-4,8-9,15H,5H2,(H,16,17)
• InChIKey: IYXKNSQXIDNVDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00103627
• PubChem SID: 162097969
• PubChem CID: 500333

CALCULATED PROPERTIES

• Acid pKa: 2.779666
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.32970342
• LogD (pH = 7.4): -0.3670479
• Log P: 0.34926954
• Molar Refractivity: 61.2451 cm^3
• Polarizability: 23.295565 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.64776

Product Information

• Purity: 95+%