2-[(3-fluorophenyl)methyl]pyrrolidine

• ChemBase ID: 265070
• Molecular Formular: C11H14FN
• Molecular Mass: 179.2339632
• Monoisotopic Mass: 179.11102767
• SMILES: N1C(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CC1CCCN1
• InChI: InChI=1S/C11H14FN/c12-10-4-1-3-9(7-10)8-11-5-2-6-13-11/h1,3-4,7,11,13H,2,5-6,8H2
• InChIKey: MRXGOHHNQHZIDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-fluorophenyl)methyl]pyrrolidine
• IUPAC Traditional name: 2-[(3-fluorophenyl)methyl]pyrrolidine
• Synonyms: 2-[(3-fluorophenyl)methyl]pyrrolidine

Database IDs

• MDL Number: MFCD09804749
• PubChem SID: 164320980
• PubChem CID: 20115106

CALCULATED PROPERTIES

• Molar Refractivity: 51.4886 cm^3
• Polarizability: 19.902916 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8111186
• LogD (pH = 7.4): -0.65619445
• Log P: 2.4285223

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.606

Product Information

• Purity: 95%