2-amino-2-(trifluoromethyl)butanoic acid hydrochloride

• ChemBase ID: 245928
• Molecular Formular: C5H9ClF3NO2
• Molecular Mass: 207.5786696
• Monoisotopic Mass: 207.02739087
• SMILES: C(C(F)(F)F)(C(=O)O)(N)CC.Cl
• Canonical SMILES: CCC(C(F)(F)F)(C(=O)O)N.Cl
• InChI: InChI=1S/C5H8F3NO2.ClH/c1-2-4(9,3(10)11)5(6,7)8;/h2,9H2,1H3,(H,10,11);1H
• InChIKey: PFDNEVFZPJZOLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(trifluoromethyl)butanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-2-(trifluoromethyl)butanoic acid hydrochloride
• Synonyms: 2-amino-2-(trifluoromethyl)butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD23144180
• PubChem SID: 164301838
• PubChem CID: 71757830

CALCULATED PROPERTIES

• Acid pKa: 1.4997773
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.14921
• LogD (pH = 7.4): -2.4050522
• Log P: -0.58544743
• Molar Refractivity: 30.4361 cm^3
• Polarizability: 11.736251 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.98

Product Information

• Purity: 95%