5-amino-4-(trifluoromethyl)pentanoic acid hydrochloride

• ChemBase ID: 232747
• Molecular Formular: C6H11ClF3NO2
• Molecular Mass: 221.6052496
• Monoisotopic Mass: 221.04304094
• SMILES: C(C(CCC(=O)O)CN)(F)(F)F.Cl
• Canonical SMILES: NCC(C(F)(F)F)CCC(=O)O.Cl
• InChI: InChI=1S/C6H10F3NO2.ClH/c7-6(8,9)4(3-10)1-2-5(11)12;/h4H,1-3,10H2,(H,11,12);1H
• InChIKey: IUYUKQUTNGOQHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00723867
• PubChem SID: 164288657
• PubChem CID: 2769948

CALCULATED PROPERTIES

• Acid pKa: 3.7600846
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.068515
• LogD (pH = 7.4): -2.0634058
• Log P: -2.0628552
• Molar Refractivity: 35.3113 cm^3
• Polarizability: 13.485217 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -2.591

Product Information

• Purity: 95%
• Salt Data: HCl