2-(3-fluorophenyl)-3-methylpyrrolidine

• ChemBase ID: 285474
• Molecular Formular: C11H14FN
• Molecular Mass: 179.2339632
• Monoisotopic Mass: 179.11102767
• SMILES: C1(c2cc(F)ccc2)NCCC1C
• Canonical SMILES: CC1CCNC1c1cccc(c1)F
• InChI: InChI=1S/C11H14FN/c1-8-5-6-13-11(8)9-3-2-4-10(12)7-9/h2-4,7-8,11,13H,5-6H2,1H3
• InChIKey: IQQBNOLXXCPPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-3-methylpyrrolidine
• IUPAC Traditional name: 2-(3-fluorophenyl)-3-methylpyrrolidine
• Synonyms: 2-(3-fluorophenyl)-3-methylpyrrolidine

Database IDs

• MDL Number: MFCD05189819
• PubChem SID: 180671005
• PubChem CID: 3582862

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7301627
• LogD (pH = 7.4): -0.37652725
• Log P: 2.504834
• Molar Refractivity: 51.2052 cm^3
• Polarizability: 19.976809 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.596

Product Information

• Purity: 95%