3-[(3-fluorophenyl)methyl]pyrrolidine

• ChemBase ID: 50183
• Molecular Formular: C11H14FN
• Molecular Mass: 179.2339632
• Monoisotopic Mass: 179.11102767
• SMILES: N1CC(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CC1CNCC1
• InChI: InChI=1S/C11H14FN/c12-11-3-1-2-9(7-11)6-10-4-5-13-8-10/h1-3,7,10,13H,4-6,8H2
• InChIKey: NCVRSFIRKVTHDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-fluorophenyl)methyl]pyrrolidine
• IUPAC Traditional name: 3-[(3-fluorophenyl)methyl]pyrrolidine
• Synonyms: 3-(3-Fluorobenzyl)pyrrolidine

Database IDs

• CAS Number: 1000198-80-0
• MDL Number: MFCD07383467
• PubChem SID: 162054946
• PubChem CID: 53409273

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.94129586
• LogD (pH = 7.4): -0.8217045
• Log P: 2.2989664
• Molar Refractivity: 51.6184 cm^3
• Polarizability: 19.90367 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false