3-(3-fluorophenoxy)pyrrolidine hydrochloride

• ChemBase ID: 21053
• Molecular Formular: C10H13ClFNO
• Molecular Mass: 217.6677232
• Monoisotopic Mass: 217.06696994
• SMILES: N1CCC(Oc2cccc(c2)F)C1.Cl
• Canonical SMILES: Fc1cccc(c1)OC1CNCC1.Cl
• InChI: InChI=1S/C10H12FNO.ClH/c11-8-2-1-3-9(6-8)13-10-4-5-12-7-10;/h1-3,6,10,12H,4-5,7H2;1H
• InChIKey: KIOIQSJHJSONKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(3-fluorophenoxy)pyrrolidine hydrochloride
• Synonyms: 3-(3-Fluorophenoxy)pyrrolidine hydrochloride

Database IDs

• CAS Number: 1185119-76-9
• MDL Number: MFCD09879239
• PubChem SID: 160984360
• PubChem CID: 45075500

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6877333
• LogD (pH = 7.4): -1.1863798
• Log P: 1.5420749
• Molar Refractivity: 48.0286 cm^3
• Polarizability: 18.828712 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