1-[(4-fluorophenyl)methyl]-2,5-dihydro-1H-pyrrole

• ChemBase ID: 288829
• Molecular Formular: C11H12FN
• Molecular Mass: 177.2180832
• Monoisotopic Mass: 177.09537761
• SMILES: Fc1ccc(cc1)CN1CC=CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CC=CC1
• InChI: InChI=1S/C11H12FN/c12-11-5-3-10(4-6-11)9-13-7-1-2-8-13/h1-6H,7-9H2
• InChIKey: MVMHOUUQCHXFCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-2,5-dihydro-1H-pyrrole
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-2,5-dihydropyrrole
• Synonyms: 1-(4-Fluorobenzyl)-2,5-dihydro-1H-pyrrole

Database IDs

• CAS Number: 954416-86-5
• PubChem SID: 180674360
• PubChem CID: 57345860

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.12300523
• LogD (pH = 7.4): 1.8568188
• Log P: 2.4130352
• Molar Refractivity: 53.1667 cm^3
• Polarizability: 19.737003 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%