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

• ChemBase ID: 94601
• Molecular Formular: C4H6F3NO2
• Molecular Mass: 157.0911496
• Monoisotopic Mass: 157.0350631
• SMILES: OC(=O)C(C)(N)C(F)(F)F
• Canonical SMILES: OC(=O)C(C(F)(F)F)(N)C
• InChI: InChI=1S/C4H6F3NO2/c1-3(8,2(9)10)4(5,6)7/h8H2,1H3,(H,9,10)
• InChIKey: JBQBFDPQDFDHEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,3,3-trifluoro-2-methylpropanoic acid
• IUPAC Traditional name: 2-amino-3,3,3-trifluoro-2-methylpropanoic acid
• Synonyms: 2-amino-3,3,3-trifluoro-2-methylpropanoic acid; 2-Amino-3,3,3-trifluoro-2-methylpropanoic acid 97%

Database IDs

• MDL Number: MFCD07777232
• PubChem SID: 162081255
• PubChem CID: 5311799

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

• Hydrophobicity(logP): -1.509

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%