trifluoroacetic acid ethyl morpholine-2-carboxylate

• ChemBase ID: 64952
• Molecular Formular: C9H14F3NO5
• Molecular Mass: 273.2063696
• Monoisotopic Mass: 273.08240721
• SMILES: C1CNCC(O1)C(=O)OCC.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.CCOC(=O)C1OCCNC1
• InChI: InChI=1S/C7H13NO3.C2HF3O2/c1-2-10-7(9)6-5-8-3-4-11-6;3-2(4,5)1(6)7/h6,8H,2-5H2,1H3;(H,6,7)
• InChIKey: FTIOJRCDISXDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoroacetic acid ethyl morpholine-2-carboxylate
• IUPAC Traditional name: trifluoroacetic acid ethyl morpholine-2-carboxylate
• Synonyms: Ethyl morpholine-2-carboxylate trifluoroacetic acid; Ethyl morpholine-2-carboxylate 2,2,2-trifluoroacetate

Database IDs

• CAS Number: 1111640-52-8
• MDL Number: MFCD11973835
• PubChem SID: 162030691
• PubChem CID: 56777006

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0903497
• LogD (pH = 7.4): -0.5119204
• Log P: -0.21873732
• Molar Refractivity: 39.1155 cm^3
• Polarizability: 15.927211 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%