2-{methyl[2,2,2-trifluoro-1-(oxolan-2-yl)ethyl]amino}acetic acid

• ChemBase ID: 276866
• Molecular Formular: C9H14F3NO3
• Molecular Mass: 241.2075696
• Monoisotopic Mass: 241.09257797
• SMILES: C(C(N(CC(=O)O)C)C1OCCC1)(F)(F)F
• Canonical SMILES: OC(=O)CN(C(C(F)(F)F)C1CCCO1)C
• InChI: InChI=1S/C9H14F3NO3/c1-13(5-7(14)15)8(9(10,11)12)6-3-2-4-16-6/h6,8H,2-5H2,1H3,(H,14,15)
• InChIKey: RRLYVOKRXDGCMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{methyl[2,2,2-trifluoro-1-(oxolan-2-yl)ethyl]amino}acetic acid
• IUPAC Traditional name: {methyl[2,2,2-trifluoro-1-(oxolan-2-yl)ethyl]amino}acetic acid
• Synonyms: 2-{methyl[2,2,2-trifluoro-1-(oxolan-2-yl)ethyl]amino}acetic acid

Database IDs

• MDL Number: MFCD19382318
• PubChem SID: 164332776
• PubChem CID: 54594389

CALCULATED PROPERTIES

• Acid pKa: 4.0739117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33912817
• LogD (pH = 7.4): -2.0148318
• Log P: 1.101605
• Molar Refractivity: 49.4477 cm^3
• Polarizability: 18.928827 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.801

Product Information

• Purity: 95%