4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoic acid

• ChemBase ID: 253164
• Molecular Formular: C9H9F3O4
• Molecular Mass: 238.1605696
• Monoisotopic Mass: 238.04529343
• SMILES: C(c1oc(cc1)C)(C(F)(F)F)(CC(=O)O)O
• Canonical SMILES: OC(=O)CC(C(F)(F)F)(c1ccc(o1)C)O
• InChI: InChI=1S/C9H9F3O4/c1-5-2-3-6(16-5)8(15,4-7(13)14)9(10,11)12/h2-3,15H,4H2,1H3,(H,13,14)
• InChIKey: VBOTUWXOFROWQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoic acid
• IUPAC Traditional name: 4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoic acid
• Synonyms: 4,4,4-trifluoro-3-hydroxy-3-(5-methyl-2-furyl)butanoic acid

Database IDs

• MDL Number: MFCD08729228
• PubChem SID: 164309074
• PubChem CID: 16227664

CALCULATED PROPERTIES

• Acid pKa: 4.1651773
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.23238496
• LogD (pH = 7.4): -1.9392899
• Log P: 1.1193321
• Molar Refractivity: 46.2084 cm^3
• Polarizability: 17.25495 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.456

Product Information

• Purity: 95%