3-[(4-fluorophenyl)methyl]pyrrolidine

• ChemBase ID: 276744
• Molecular Formular: C11H14FN
• Molecular Mass: 179.2339632
• Monoisotopic Mass: 179.11102767
• SMILES: N1CC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CNCC1
• InChI: InChI=1S/C11H14FN/c12-11-3-1-9(2-4-11)7-10-5-6-13-8-10/h1-4,10,13H,5-8H2
• InChIKey: DOAKNLUWVTUZKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methyl]pyrrolidine
• IUPAC Traditional name: 3-[(4-fluorophenyl)methyl]pyrrolidine
• Synonyms: 3-[(4-fluorophenyl)methyl]pyrrolidine; 3-(4-FLUOROBENZYL)PYRROLIDINE

Database IDs

• CAS Number: 193220-17-6
• MDL Number: MFCD06738767
• PubChem SID: 164332654
• PubChem CID: 3685049

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9414089
• LogD (pH = 7.4): -0.82857263
• Log P: 2.2989664
• Molar Refractivity: 51.6184 cm^3
• Polarizability: 19.903284 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.456

Product Information

• Purity: 95%; 98%