3-(methoxymethyl)azetidine; trifluoroacetic acid

• ChemBase ID: 63241
• Molecular Formular: C7H12F3NO3
• Molecular Mass: 215.1702896
• Monoisotopic Mass: 215.07692791
• SMILES: O=C(O)C(F)(F)F.C1C(CN1)COC
• Canonical SMILES: OC(=O)C(F)(F)F.COCC1CNC1
• InChI: InChI=1S/C5H11NO.C2HF3O2/c1-7-4-5-2-6-3-5;3-2(4,5)1(6)7/h5-6H,2-4H2,1H3;(H,6,7)
• InChIKey: NBZVHTDOPPPKBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)azetidine; trifluoroacetic acid
• IUPAC Traditional name: 3-(methoxymethyl)azetidine; trifluoroacetic acid
• Synonyms: 3-(Methoxymethyl)azetidine trifluoroacetate

Database IDs

• CAS Number: 1228230-82-7
• MDL Number: MFCD17016141
• PubChem SID: 162028980
• PubChem CID: 66521741

CALCULATED PROPERTIES

• Acid pKa: 0.9503416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5809014
• LogD (pH = 7.4): -2.6199632
• Log P: 0.90898293
• Molar Refractivity: 13.6539 cm^3
• Polarizability: 5.227252 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%