3-(2-fluorophenyl)-2,5-dihydro-1H-pyrrole hydrochloride

• ChemBase ID: 246122
• Molecular Formular: C10H11ClFN
• Molecular Mass: 199.6524432
• Monoisotopic Mass: 199.05640526
• SMILES: C1(=CCNC1)c1c(F)cccc1.Cl
• Canonical SMILES: Fc1ccccc1C1=CCNC1.Cl
• InChI: InChI=1S/C10H10FN.ClH/c11-10-4-2-1-3-9(10)8-5-6-12-7-8;/h1-5,12H,6-7H2;1H
• InChIKey: DSNOAWHETOYKSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-2,5-dihydro-1H-pyrrole hydrochloride
• IUPAC Traditional name: 3-(2-fluorophenyl)-2,5-dihydro-1H-pyrrole hydrochloride
• Synonyms: 3-(2-fluorophenyl)-2,5-dihydro-1H-pyrrole hydrochloride

Database IDs

• MDL Number: MFCD20687860
• PubChem SID: 164302032
• PubChem CID: 68787865

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3966507
• LogD (pH = 7.4): -0.6807505
• Log P: 1.8214128
• Molar Refractivity: 47.6364 cm^3
• Polarizability: 17.970936 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.973

Product Information

• Purity: 95%