trifluoroacetic acid methyl morpholine-2-carboxylate

• ChemBase ID: 70442
• Molecular Formular: C8H12F3NO5
• Molecular Mass: 259.1797896
• Monoisotopic Mass: 259.06675715
• SMILES: N1CC(OCC1)C(=O)OC.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.COC(=O)C1OCCNC1
• InChI: InChI=1S/C6H11NO3.C2HF3O2/c1-9-6(8)5-4-7-2-3-10-5;3-2(4,5)1(6)7/h5,7H,2-4H2,1H3;(H,6,7)
• InChIKey: MEZYADQKFXKWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoroacetic acid methyl morpholine-2-carboxylate
• IUPAC Traditional name: trifluoroacetic acid methyl morpholine-2-carboxylate
• Synonyms: Methyl morpholine-2-carboxylate 2,2,2-trifluoroacetate

Database IDs

• CAS Number: 1373253-22-5
• MDL Number: MFCD21364782
• PubChem SID: 162103500
• PubChem CID: 56965758

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4471653
• LogD (pH = 7.4): -0.86873233
• Log P: -0.57554525
• Molar Refractivity: 34.3669 cm^3
• Polarizability: 14.102353 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%