2,2,2-trifluoroethyl morpholine-4-carboxylate

• ChemBase ID: 252285
• Molecular Formular: C7H10F3NO3
• Molecular Mass: 213.1544096
• Monoisotopic Mass: 213.06127785
• SMILES: C(=O)(N1CCOCC1)OCC(F)(F)F
• Canonical SMILES: O=C(N1CCOCC1)OCC(F)(F)F
• InChI: InChI=1S/C7H10F3NO3/c8-7(9,10)5-14-6(12)11-1-3-13-4-2-11/h1-5H2
• InChIKey: IXSSSPRZNUGFRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl morpholine-4-carboxylate
• IUPAC Traditional name: 2,2,2-trifluoroethyl morpholine-4-carboxylate
• Synonyms: 2,2,2-trifluoroethyl morpholine-4-carboxylate

Database IDs

• MDL Number: MFCD08444260
• PubChem SID: 164308195
• PubChem CID: 16227146

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7729507
• LogD (pH = 7.4): 0.7729507
• Log P: 0.7729507
• Molar Refractivity: 40.4075 cm^3
• Polarizability: 15.281087 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.63

Product Information

• Purity: 95%