(4S)-4-amino-5,5,5-trifluoropentanoic acid hydrochloride

• ChemBase ID: 282233
• Molecular Formular: C5H9ClF3NO2
• Molecular Mass: 207.5786696
• Monoisotopic Mass: 207.02739087
• SMILES: C([C@H](CCC(=O)O)N)(F)(F)F.Cl
• Canonical SMILES: N[C@H](C(F)(F)F)CCC(=O)O.Cl
• InChI: InChI=1S/C5H8F3NO2.ClH/c6-5(7,8)3(9)1-2-4(10)11;/h3H,1-2,9H2,(H,10,11);1H/t3-;/m0./s1
• InChIKey: PBVOWYVDAMNWQT-DFWYDOINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-amino-5,5,5-trifluoropentanoic acid hydrochloride
• IUPAC Traditional name: (4S)-4-amino-5,5,5-trifluoropentanoic acid hydrochloride
• Synonyms: (4S)-4-amino-5,5,5-trifluoropentanoic acid hydrochloride

Database IDs

• MDL Number: MFCD17480510
• PubChem SID: 180667764
• PubChem CID: 50988632

CALCULATED PROPERTIES

• Acid pKa: 3.5209641
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6899414
• LogD (pH = 7.4): -2.9028625
• Log P: -1.533691
• Molar Refractivity: 30.5781 cm^3
• Polarizability: 11.736029 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.198

Product Information

• Purity: 95%