3-(2,4-difluorophenoxymethyl)pyrrolidine hydrochloride

• ChemBase ID: 46718
• Molecular Formular: C11H14ClF2NO
• Molecular Mass: 249.6847664
• Monoisotopic Mass: 249.07319819
• SMILES: c1(cc(ccc1OCC1CNCC1)F)F.Cl
• Canonical SMILES: Fc1ccc(c(c1)F)OCC1CNCC1.Cl
• InChI: InChI=1S/C11H13F2NO.ClH/c12-9-1-2-11(10(13)5-9)15-7-8-3-4-14-6-8;/h1-2,5,8,14H,3-4,6-7H2;1H
• InChIKey: UGRMBVLMUVLQGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-difluorophenoxymethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2,4-difluorophenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 3-[(2,4-Difluorophenoxy)methyl]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560605
• PubChem SID: 162051481
• PubChem CID: 56830436

CALCULATED PROPERTIES

• Molar Refractivity: 53.2286 cm^3
• Polarizability: 20.393549 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4372476
• LogD (pH = 7.4): -1.2786375
• Log P: 1.8023254

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false