4-(azetidine-3-carbonyl)morpholine; trifluoroacetic acid

• ChemBase ID: 62269
• Molecular Formular: C10H15F3N2O4
• Molecular Mass: 284.2323096
• Monoisotopic Mass: 284.09839163
• SMILES: C(=O)(N1CCOCC1)C1CNC1.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.O=C(N1CCOCC1)C1CNC1
• InChI: InChI=1S/C8H14N2O2.C2HF3O2/c11-8(7-5-9-6-7)10-1-3-12-4-2-10;3-2(4,5)1(6)7/h7,9H,1-6H2;(H,6,7)
• InChIKey: FKKFYQFBVRGFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azetidine-3-carbonyl)morpholine; trifluoroacetic acid
• IUPAC Traditional name: 4-(azetidine-3-carbonyl)morpholine; trifluoroacetic acid
• Synonyms: Azetidin-3-yl-morpholin-4-yl-methanone trifluoroacetic acid salt

Database IDs

• MDL Number: MFCD21605881
• PubChem SID: 162028008
• PubChem CID: 71298629

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.430126
• LogD (pH = 7.4): -3.250947
• Log P: -1.2751812
• Molar Refractivity: 44.2554 cm^3
• Polarizability: 17.466167 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false