3-[(3,5-dimethoxyphenyl)methoxy]azetidine; trifluoroacetic acid

• ChemBase ID: 46100
• Molecular Formular: C14H18F3NO5
• Molecular Mass: 337.2916296
• Monoisotopic Mass: 337.11370734
• SMILES: c1(cc(cc(c1)COC1CNC1)OC)OC.O=C(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.COc1cc(COC2CNC2)cc(c1)OC
• InChI: InChI=1S/C12H17NO3.C2HF3O2/c1-14-10-3-9(4-11(5-10)15-2)8-16-12-6-13-7-12;3-2(4,5)1(6)7/h3-5,12-13H,6-8H2,1-2H3;(H,6,7)
• InChIKey: JRINSLYDYFDRPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-dimethoxyphenyl)methoxy]azetidine; trifluoroacetic acid
• IUPAC Traditional name: 3-[(3,5-dimethoxyphenyl)methoxy]azetidine; trifluoroacetic acid
• Synonyms: 3-[(3,5-Dimethoxybenzyl)oxy] azetidine trifluoroacetate

Database IDs

• MDL Number: MFCD21605757
• PubChem SID: 162050863
• PubChem CID: 71299292

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.897119
• LogD (pH = 7.4): -0.32414427
• Log P: 1.0575187
• Molar Refractivity: 60.9771 cm^3
• Polarizability: 24.215212 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false