3-(3,4-difluorophenoxy)pyrrolidine hydrochloride

• ChemBase ID: 21099
• Molecular Formular: C10H12ClF2NO
• Molecular Mass: 235.6581864
• Monoisotopic Mass: 235.05754813
• SMILES: c1cc(OC2CCNC2)cc(c1F)F.Cl
• Canonical SMILES: Fc1ccc(cc1F)OC1CNCC1.Cl
• InChI: InChI=1S/C10H11F2NO.ClH/c11-9-2-1-7(5-10(9)12)14-8-3-4-13-6-8;/h1-2,5,8,13H,3-4,6H2;1H
• InChIKey: AHTXNJLFHZWIQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(3,4-difluorophenoxy)pyrrolidine hydrochloride
• Synonyms: 3-(3,4-Difluorophenoxy)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD09997075
• PubChem SID: 160984406
• PubChem CID: 46735736

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5451956
• LogD (pH = 7.4): -1.0477971
• Log P: 1.6847769
• Molar Refractivity: 48.245 cm^3
• Polarizability: 18.568848 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false