3-methyl-2-[(2,2,2-trifluoroethyl)amino]butanoic acid

• ChemBase ID: 281365
• Molecular Formular: C7H12F3NO2
• Molecular Mass: 199.1708896
• Monoisotopic Mass: 199.08201329
• SMILES: C(CNC(C(=O)O)C(C)C)(F)(F)F
• Canonical SMILES: CC(C(C(=O)O)NCC(F)(F)F)C
• InChI: InChI=1S/C7H12F3NO2/c1-4(2)5(6(12)13)11-3-7(8,9)10/h4-5,11H,3H2,1-2H3,(H,12,13)
• InChIKey: YBRYPNRAJJRLFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[(2,2,2-trifluoroethyl)amino]butanoic acid
• IUPAC Traditional name: 3-methyl-2-[(2,2,2-trifluoroethyl)amino]butanoic acid
• Synonyms: 3-methyl-2-[(2,2,2-trifluoroethyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD12176650
• PubChem SID: 180666896
• PubChem CID: 43468280

CALCULATED PROPERTIES

• Acid pKa: 2.775782
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.108242236
• LogD (pH = 7.4): -1.4831902
• Log P: 0.9049664
• Molar Refractivity: 39.7176 cm^3
• Polarizability: 15.250021 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): -1.237

Product Information

• Purity: 95%