3-(2-fluoroethyl)pyrrolidine

• ChemBase ID: 50176
• Molecular Formular: C6H12FN
• Molecular Mass: 117.1645832
• Monoisotopic Mass: 117.09537761
• SMILES: N1CC(CCF)CC1
• Canonical SMILES: FCCC1CNCC1
• InChI: InChI=1S/C6H12FN/c7-3-1-6-2-4-8-5-6/h6,8H,1-5H2
• InChIKey: UQIDGDMXALVLSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluoroethyl)pyrrolidine
• IUPAC Traditional name: 3-(2-fluoroethyl)pyrrolidine
• Synonyms: 3-(2-Fluoroethyl)pyrrolidine

Database IDs

• MDL Number: MFCD13562893
• PubChem SID: 162054939
• PubChem CID: 53409225

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.764252
• LogD (pH = 7.4): -2.6991858
• Log P: 0.47687364
• Molar Refractivity: 31.5436 cm^3
• Polarizability: 12.273093 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