3-[(2-fluorophenyl)methoxy]azetidine

• ChemBase ID: 45978
• Molecular Formular: C10H12FNO
• Molecular Mass: 181.2067832
• Monoisotopic Mass: 181.09029223
• SMILES: N1CC(OCc2c(F)cccc2)C1
• Canonical SMILES: Fc1ccccc1COC1CNC1
• InChI: InChI=1S/C10H12FNO/c11-10-4-2-1-3-8(10)7-13-9-5-12-6-9/h1-4,9,12H,5-7H2
• InChIKey: UCIKVUFCBYNXKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)methoxy]azetidine
• IUPAC Traditional name: 3-[(2-fluorophenyl)methoxy]azetidine
• Synonyms: 3-[(2-Fluorobenzyl)oxy]azetidine

Database IDs

• CAS Number: 1121589-53-4
• MDL Number: MFCD11874542
• PubChem SID: 162050741
• PubChem CID: 25220692

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4390738
• LogD (pH = 7.4): 0.1339016
• Log P: 1.5155632
• Molar Refractivity: 48.2671 cm^3
• Polarizability: 18.838821 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false