2-[(3-amino-1,1,1-trifluoropropan-2-yl)oxy]acetic acid

• ChemBase ID: 279547
• Molecular Formular: C5H8F3NO3
• Molecular Mass: 187.1171296
• Monoisotopic Mass: 187.04562778
• SMILES: C(C(OCC(=O)O)CN)(F)(F)F
• Canonical SMILES: NCC(C(F)(F)F)OCC(=O)O
• InChI: InChI=1S/C5H8F3NO3/c6-5(7,8)3(1-9)12-2-4(10)11/h3H,1-2,9H2,(H,10,11)
• InChIKey: CORHSPNAMKSFPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-amino-1,1,1-trifluoropropan-2-yl)oxy]acetic acid
• IUPAC Traditional name: [(3-amino-1,1,1-trifluoropropan-2-yl)oxy]acetic acid
• Synonyms: 2-[(3-amino-1,1,1-trifluoropropan-2-yl)oxy]acetic acid

Database IDs

• MDL Number: MFCD20441567
• PubChem SID: 164335457
• PubChem CID: 54595326

CALCULATED PROPERTIES

• Acid pKa: 3.0918553
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.443598
• LogD (pH = 7.4): -2.448515
• Log P: -2.4428127
• Molar Refractivity: 32.1672 cm^3
• Polarizability: 12.554986 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.223

Product Information

• Purity: 95%