2-[(4-fluorophenyl)methyl]pyrrolidine

• ChemBase ID: 261699
• Molecular Formular: C11H14FN
• Molecular Mass: 179.2339632
• Monoisotopic Mass: 179.11102767
• SMILES: N1C(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCCN1
• InChI: InChI=1S/C11H14FN/c12-10-5-3-9(4-6-10)8-11-2-1-7-13-11/h3-6,11,13H,1-2,7-8H2
• InChIKey: VVKUNLLPKQCGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)methyl]pyrrolidine
• IUPAC Traditional name: 2-[(4-fluorophenyl)methyl]pyrrolidine
• Synonyms: 2-[(4-fluorophenyl)methyl]pyrrolidine; 2-(4-FLUORO-BENZYL)-PYRROLIDINE

Database IDs

• CAS Number: 350017-04-8
• MDL Number: MFCD02663476
• PubChem SID: 164317609
• PubChem CID: 5153217

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.811424
• LogD (pH = 7.4): -0.6735015
• Log P: 2.4285223
• Molar Refractivity: 51.4886 cm^3
• Polarizability: 19.902523 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.606

Product Information

• Purity: 95%; 98%