3-{[(3-fluorophenyl)methoxy]methyl}pyrrolidine hydrochloride

• ChemBase ID: 46382
• Molecular Formular: C12H17ClFNO
• Molecular Mass: 245.7208832
• Monoisotopic Mass: 245.09827007
• SMILES: N1CC(COCc2cc(F)ccc2)CC1.Cl
• Canonical SMILES: Fc1cccc(c1)COCC1CNCC1.Cl
• InChI: InChI=1S/C12H16FNO.ClH/c13-12-3-1-2-10(6-12)8-15-9-11-4-5-14-7-11;/h1-3,6,11,14H,4-5,7-9H2;1H
• InChIKey: IETDSMZPCLQJKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-fluorophenyl)methoxy]methyl}pyrrolidine hydrochloride
• IUPAC Traditional name: 3-{[(3-fluorophenyl)methoxy]methyl}pyrrolidine hydrochloride
• Synonyms: 3-{[(3-Fluorobenzyl)oxy]methyl}pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560269
• PubChem SID: 162051145
• PubChem CID: 56829936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5474064
• LogD (pH = 7.4): -1.4407943
• Log P: 1.6930715
• Molar Refractivity: 58.1161 cm^3
• Polarizability: 22.513784 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false