3-(2-chloro-4-fluorophenoxymethyl)pyrrolidine hydrochloride

• ChemBase ID: 46462
• Molecular Formular: C11H14Cl2FNO
• Molecular Mass: 266.1393632
• Monoisotopic Mass: 265.04364765
• SMILES: c1(cc(ccc1OCC1CNCC1)F)Cl.Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCC1CNCC1.Cl
• InChI: InChI=1S/C11H13ClFNO.ClH/c12-10-5-9(13)1-2-11(10)15-7-8-3-4-14-6-8;/h1-2,5,8,14H,3-4,6-7H2;1H
• InChIKey: DRDXWGIVOSXILT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-4-fluorophenoxymethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-chloro-4-fluorophenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 2-Chloro-4-fluorophenyl 3-pyrrolidinylmethyl ether hydrochloride

Database IDs

• MDL Number: MFCD13560349
• PubChem SID: 162051225
• PubChem CID: 56830080

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.97590494
• LogD (pH = 7.4): -0.8172949
• Log P: 2.263668
• Molar Refractivity: 57.817 cm^3
• Polarizability: 22.596178 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