2-[(2,2,2-trifluoroethyl)amino]acetic acid

• ChemBase ID: 281289
• Molecular Formular: C4H6F3NO2
• Molecular Mass: 157.0911496
• Monoisotopic Mass: 157.0350631
• SMILES: C(F)(F)(F)CNCC(=O)O
• Canonical SMILES: OC(=O)CNCC(F)(F)F
• InChI: InChI=1S/C4H6F3NO2/c5-4(6,7)2-8-1-3(9)10/h8H,1-2H2,(H,9,10)
• InChIKey: ULINGFKOGLHDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11186322
• PubChem SID: 180666820
• PubChem CID: 28897662

CALCULATED PROPERTIES

• Acid pKa: 2.176248
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8658295
• LogD (pH = 7.4): -3.1624215
• Log P: -0.69327384
• Molar Refractivity: 26.2281 cm^3
• Polarizability: 10.00592 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.831

Product Information

• Purity: 95%