4,4,4-trifluoro-3-hydroxybutanamide

• ChemBase ID: 98388
• Molecular Formular: C4H6F3NO2
• Molecular Mass: 157.0911496
• Monoisotopic Mass: 157.0350631
• SMILES: FC(F)(C(CC(=O)N)O)F
• Canonical SMILES: OC(C(F)(F)F)CC(=O)N
• InChI: InChI=1S/C4H6F3NO2/c5-4(6,7)2(9)1-3(8)10/h2,9H,1H2,(H2,8,10)
• InChIKey: BISBCYIQXZYLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-hydroxybutanamide
• IUPAC Traditional name: 4,4,4-trifluoro-3-hydroxybutanamide
• Synonyms: 3-Hydroxy-4,4,4-trifluorobutyramide

Database IDs

• CAS Number: 453-34-9
• PubChem SID: 162084826
• PubChem CID: 45075650

CALCULATED PROPERTIES

• Acid pKa: 11.166283
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.5956612
• LogD (pH = 7.4): -0.5957293
• Log P: -0.5956603
• Molar Refractivity: 25.9878 cm^3
• Polarizability: 9.844224 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant