2-amino-3,3,3-trifluoro-2-methylpropanoic acid hydrochloride

• ChemBase ID: 275698
• Molecular Formular: C4H7ClF3NO2
• Molecular Mass: 193.5520896
• Monoisotopic Mass: 193.01174081
• SMILES: C(C(F)(F)F)(C(=O)O)(N)C.Cl
• Canonical SMILES: OC(=O)C(C(F)(F)F)(N)C.Cl
• InChI: InChI=1S/C4H6F3NO2.ClH/c1-3(8,2(9)10)4(5,6)7;/h8H2,1H3,(H,9,10);1H
• InChIKey: OAWUZNVJBGNGEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,3,3-trifluoro-2-methylpropanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3,3,3-trifluoro-2-methylpropanoic acid hydrochloride
• Synonyms: 2-amino-3,3,3-trifluoro-2-methylpropanoic acid hydrochloride

Database IDs

• MDL Number: MFCD18917401
• PubChem SID: 164331608
• PubChem CID: 54593818

CALCULATED PROPERTIES

• Acid pKa: 1.2650014
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.847556
• LogD (pH = 7.4): -2.9782841
• Log P: -1.2154393
• Molar Refractivity: 25.9121 cm^3
• Polarizability: 10.0062065 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): -1.509

Product Information

• Purity: 95%