{1-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]ethyl}(methyl)amine hydrochloride

• ChemBase ID: 55264
• Molecular Formular: C13H20ClFN2
• Molecular Mass: 258.7627032
• Monoisotopic Mass: 258.12990455
• SMILES: c1(N2CCCC2)c(cc(cc1)C(NC)C)F.Cl
• Canonical SMILES: CNC(c1ccc(c(c1)F)N1CCCC1)C.Cl
• InChI: InChI=1S/C13H19FN2.ClH/c1-10(15-2)11-5-6-13(12(14)9-11)16-7-3-4-8-16;/h5-6,9-10,15H,3-4,7-8H2,1-2H3;1H
• InChIKey: WQIQBLBXAISDMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]ethyl}(methyl)amine hydrochloride
• IUPAC Traditional name: {1-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]ethyl}(methyl)amine hydrochloride
• Synonyms: [1-(3-Fluoro-4-pyrrolidin-1-ylphenyl)ethyl]-methylamine hydrochloride

Database IDs

• MDL Number: MFCD18071173
• PubChem SID: 162060027
• PubChem CID: 56773528

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.58239007
• LogD (pH = 7.4): 0.42878973
• Log P: 2.604713
• Molar Refractivity: 65.9108 cm^3
• Polarizability: 24.800192 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false