3-(3-fluorophenoxymethyl)pyrrolidine

• ChemBase ID: 21170
• Molecular Formular: C11H14FNO
• Molecular Mass: 195.2333632
• Monoisotopic Mass: 195.10594229
• SMILES: N1CC(COc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OCC1CNCC1
• InChI: InChI=1S/C11H14FNO/c12-10-2-1-3-11(6-10)14-8-9-4-5-13-7-9/h1-3,6,9,13H,4-5,7-8H2
• InChIKey: YPNDXAXFHBOAQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenoxymethyl)pyrrolidine
• IUPAC Traditional name: 3-(3-fluorophenoxymethyl)pyrrolidine
• Synonyms: 3-[(3-Fluorophenoxy)methyl]pyrrolidine

Database IDs

• MDL Number: MFCD08687898
• PubChem SID: 160984477
• PubChem CID: 45075571

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5799496
• LogD (pH = 7.4): -1.4213398
• Log P: 1.6596235
• Molar Refractivity: 53.0122 cm^3
• Polarizability: 20.665516 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