(3R)-4,4,4-trifluoro-3-hydroxybutanoic acid

• ChemBase ID: 93320
• Molecular Formular: C4H5F3O3
• Molecular Mass: 158.0759096
• Monoisotopic Mass: 158.01907868
• SMILES: OC(=O)C[C@H](C(F)(F)F)O
• Canonical SMILES: O[C@@H](C(F)(F)F)CC(=O)O
• InChI: InChI=1S/C4H5F3O3/c5-4(6,7)2(8)1-3(9)10/h2,8H,1H2,(H,9,10)/t2-/m1/s1
• InChIKey: ASQMUMZEQLWJRC-UWTATZPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-4,4,4-trifluoro-3-hydroxybutanoic acid
• IUPAC Traditional name: (3R)-4,4,4-trifluoro-3-hydroxybutanoic acid
• Synonyms: (3S)-3-Hydroxy-4,4,4-trifluorobutyric acid; (3S)-3-Hydroxy-4,4,4-trifluorobutanoic acid

Database IDs

• CAS Number: 128899-79-6
• MDL Number: MFCD03093018
• PubChem SID: 162080005
• PubChem CID: 2779071

CALCULATED PROPERTIES

• Acid pKa: 3.3585994
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9158262
• LogD (pH = 7.4): -3.2017713
• Log P: 0.21128228
• Molar Refractivity: 24.1656 cm^3
• Polarizability: 9.312785 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant