3-(benzyloxy)azetidine; trifluoroacetic acid

• ChemBase ID: 45977
• Molecular Formular: C12H14F3NO3
• Molecular Mass: 277.2396696
• Monoisotopic Mass: 277.09257797
• SMILES: c1cccc(c1)COC1CNC1.O=C(C(F)(F)F)O
• Canonical SMILES: N1CC(C1)OCc1ccccc1.OC(=O)C(F)(F)F
• InChI: InChI=1S/C10H13NO.C2HF3O2/c1-2-4-9(5-3-1)8-12-10-6-11-7-10;3-2(4,5)1(6)7/h1-5,10-11H,6-8H2;(H,6,7)
• InChIKey: RXISKMXAHAAKCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)azetidine; trifluoroacetic acid
• IUPAC Traditional name: 3-(benzyloxy)azetidine; trifluoroacetic acid
• Synonyms: 3-(Benzyloxy)azetidine trifluoroacetate

Database IDs

• MDL Number: MFCD21605755
• PubChem SID: 162050740
• PubChem CID: 71299287

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5817765
• LogD (pH = 7.4): -0.008801762
• Log P: 1.3728613
• Molar Refractivity: 48.0507 cm^3
• Polarizability: 19.190552 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false