3,3-difluoro-3-(4-fluorophenyl)-2-hydroxypropanoic acid

• ChemBase ID: 100344
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: OC(=O)C(O)C(c1ccc(cc1)F)(F)F
• Canonical SMILES: OC(C(c1ccc(cc1)F)(F)F)C(=O)O
• InChI: InChI=1S/C9H7F3O3/c10-6-3-1-5(2-4-6)9(11,12)7(13)8(14)15/h1-4,7,13H,(H,14,15)
• InChIKey: WIFULKKXYLKOPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-difluoro-3-(4-fluorophenyl)-2-hydroxypropanoic acid
• IUPAC Traditional name: 3,3-difluoro-3-(4-fluorophenyl)-2-hydroxypropanoic acid
• Synonyms: 3,3-Difluoro-3-(4-fluorophenyl)-2-hydroxypropionic acid

Database IDs

• MDL Number: MFCD01862053
• PubChem SID: 162086457
• PubChem CID: 2774095

CALCULATED PROPERTIES

• Acid pKa: 3.1053715
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6264699
• LogD (pH = 7.4): -1.7214991
• Log P: 1.7391803
• Molar Refractivity: 43.5882 cm^3
• Polarizability: 16.537476 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant