3-[(2,6-difluorophenyl)methoxy]pyrrolidine hydrochloride

• ChemBase ID: 47365
• Molecular Formular: C11H14ClF2NO
• Molecular Mass: 249.6847664
• Monoisotopic Mass: 249.07319819
• SMILES: c1(COC2CCNC2)c(F)cccc1F.Cl
• Canonical SMILES: Fc1cccc(c1COC1CNCC1)F.Cl
• InChI: InChI=1S/C11H13F2NO.ClH/c12-10-2-1-3-11(13)9(10)7-15-8-4-5-14-6-8;/h1-3,8,14H,4-7H2;1H
• InChIKey: WKJDCQRBZDNBKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,6-difluorophenyl)methoxy]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[(2,6-difluorophenyl)methoxy]pyrrolidine hydrochloride
• Synonyms: 3-[(2,6-Difluorobenzyl)oxy]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13561232
• PubChem SID: 162052128
• PubChem CID: 56831236

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5159328
• LogD (pH = 7.4): -1.1345928
• Log P: 1.7182249
• Molar Refractivity: 53.3489 cm^3
• Polarizability: 20.402584 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