3-{[(2,2,2-trifluoroethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 262122
• Molecular Formular: C6H8F3NO4
• Molecular Mass: 215.1272296
• Monoisotopic Mass: 215.0405424
• SMILES: C(COC(=O)NCCC(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)CCNC(=O)OCC(F)(F)F
• InChI: InChI=1S/C6H8F3NO4/c7-6(8,9)3-14-5(13)10-2-1-4(11)12/h1-3H2,(H,10,13)(H,11,12)
• InChIKey: DXOIWHMKTOCHCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,2,2-trifluoroethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: 3-{[(2,2,2-trifluoroethoxy)carbonyl]amino}propanoic acid
• Synonyms: 3-{[(2,2,2-trifluoroethoxy)carbonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD12913077
• PubChem SID: 164318032
• PubChem CID: 45791979

CALCULATED PROPERTIES

• Acid pKa: 3.7909837
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2281332
• LogD (pH = 7.4): -2.7837331
• Log P: 0.48277116
• Molar Refractivity: 37.2203 cm^3
• Polarizability: 14.238019 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.491

Product Information

• Purity: 95%