2-amino-4,4,4-trifluoro-3-hydroxybutanoic acid

• ChemBase ID: 253786
• Molecular Formular: C4H6F3NO3
• Molecular Mass: 173.0905496
• Monoisotopic Mass: 173.02997772
• SMILES: C(C(C(=O)O)N)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(C(C(F)(F)F)O)N
• InChI: InChI=1S/C4H6F3NO3/c5-4(6,7)2(9)1(8)3(10)11/h1-2,9H,8H2,(H,10,11)
• InChIKey: ITYVCUQVLKIGEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,4,4-trifluoro-3-hydroxybutanoic acid
• IUPAC Traditional name: 2-amino-4,4,4-trifluoro-3-hydroxybutanoic acid
• Synonyms: 2-amino-4,4,4-trifluoro-3-hydroxybutanoic acid

Database IDs

• MDL Number: MFCD00054735
• PubChem SID: 164309696
• PubChem CID: 360170

CALCULATED PROPERTIES

• Acid pKa: 1.3195162
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8733609
• LogD (pH = 7.4): -2.8945794
• Log P: -2.873222
• Molar Refractivity: 27.1613 cm^3
• Polarizability: 10.775191 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.674

Product Information

• Purity: 95%