2-amino-5,5,5-trifluoropentanoic acid hydrochloride

• ChemBase ID: 248461
• Molecular Formular: C5H9ClF3NO2
• Molecular Mass: 207.5786696
• Monoisotopic Mass: 207.02739087
• SMILES: C(CCC(C(=O)O)N)(F)(F)F.Cl
• Canonical SMILES: NC(C(=O)O)CCC(F)(F)F.Cl
• InChI: InChI=1S/C5H8F3NO2.ClH/c6-5(7,8)2-1-3(9)4(10)11;/h3H,1-2,9H2,(H,10,11);1H
• InChIKey: RQLCJLJVSWUYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5,5,5-trifluoropentanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-5,5,5-trifluoropentanoic acid hydrochloride
• Synonyms: 2-amino-5,5,5-trifluoropentanoic acid hydrochloride

Database IDs

• PubChem SID: 164304371
• PubChem CID: 71758504

CALCULATED PROPERTIES

• Acid pKa: 1.6207387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6840365
• LogD (pH = 7.4): -1.6870768
• Log P: -1.6840893
• Molar Refractivity: 30.4056 cm^3
• Polarizability: 11.7356 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.352

Product Information

• Purity: 95%