trifluoroacetic acid ethyl 2-(morpholin-3-ylformamido)acetate

• ChemBase ID: 248200
• Molecular Formular: C11H17F3N2O6
• Molecular Mass: 330.2576896
• Monoisotopic Mass: 330.10387093
• SMILES: C(C(=O)O)(F)(F)F.C(=O)(C1NCCOC1)NCC(=O)OCC
• Canonical SMILES: OC(=O)C(F)(F)F.CCOC(=O)CNC(=O)C1NCCOC1
• InChI: InChI=1S/C9H16N2O4.C2HF3O2/c1-2-15-8(12)5-11-9(13)7-6-14-4-3-10-7;3-2(4,5)1(6)7/h7,10H,2-6H2,1H3,(H,11,13);(H,6,7)
• InChIKey: QRZPOPSIQGCERL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoroacetic acid ethyl 2-(morpholin-3-ylformamido)acetate
• IUPAC Traditional name: trifluoroacetic acid ethyl 2-(morpholin-3-ylformamido)acetate
• Synonyms: trifluoroacetic acid ethyl 2-(morpholin-3-ylformamido)acetate

Database IDs

• PubChem SID: 164304110
• PubChem CID: 71758408

CALCULATED PROPERTIES

• Acid pKa: 12.3386545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.846749
• LogD (pH = 7.4): -1.4746308
• Log P: -1.3240205
• Molar Refractivity: 51.919 cm^3
• Polarizability: 20.87607 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.307

Product Information

• Purity: 95%