3-(3-methylbutoxy)azetidine; trifluoroacetic acid

• ChemBase ID: 45969
• Molecular Formular: C10H18F3NO3
• Molecular Mass: 257.2500296
• Monoisotopic Mass: 257.1238781
• SMILES: N1CC(OCCC(C)C)C1.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.CC(CCOC1CNC1)C
• InChI: InChI=1S/C8H17NO.C2HF3O2/c1-7(2)3-4-10-8-5-9-6-8;3-2(4,5)1(6)7/h7-9H,3-6H2,1-2H3;(H,6,7)
• InChIKey: JUECDRGXQONTCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbutoxy)azetidine; trifluoroacetic acid
• IUPAC Traditional name: 3-(3-methylbutoxy)azetidine; trifluoroacetic acid
• Synonyms: 3-(Isopentyloxy)azetidine trifluoroacetic acid salt

Database IDs

• MDL Number: MFCD11848754
• PubChem SID: 162050732
• PubChem CID: 71299286

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.696009
• LogD (pH = 7.4): -0.12368268
• Log P: 1.2593063
• Molar Refractivity: 41.8603 cm^3
• Polarizability: 16.955612 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%