4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanoic acid

• ChemBase ID: 253027
• Molecular Formular: C8H7F3O4
• Molecular Mass: 224.1339896
• Monoisotopic Mass: 224.02964336
• SMILES: C(C(F)(F)F)(CC(=O)O)(c1occc1)O
• Canonical SMILES: OC(=O)CC(C(F)(F)F)(c1ccco1)O
• InChI: InChI=1S/C8H7F3O4/c9-8(10,11)7(14,4-6(12)13)5-2-1-3-15-5/h1-3,14H,4H2,(H,12,13)
• InChIKey: GAAVCWCVXAPSKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanoic acid
• IUPAC Traditional name: 4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanoic acid
• Synonyms: 4,4,4-trifluoro-3-(2-furyl)-3-hydroxybutanoic acid

Database IDs

• MDL Number: MFCD08691302
• PubChem SID: 164308937
• PubChem CID: 16227575

CALCULATED PROPERTIES

• Acid pKa: 3.955779
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6322347
• LogD (pH = 7.4): -2.2660894
• Log P: 0.9197708
• Molar Refractivity: 41.0587 cm^3
• Polarizability: 15.563055 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.957

Product Information

• Purity: 95%