2-(2-fluorophenyl)-4-methylpyrrolidine

• ChemBase ID: 284046
• Molecular Formular: C11H14FN
• Molecular Mass: 179.2339632
• Monoisotopic Mass: 179.11102767
• SMILES: C1(NCC(C1)C)c1c(F)cccc1
• Canonical SMILES: CC1CNC(C1)c1ccccc1F
• InChI: InChI=1S/C11H14FN/c1-8-6-11(13-7-8)9-4-2-3-5-10(9)12/h2-5,8,11,13H,6-7H2,1H3
• InChIKey: HMNRMNSUXLYVTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-4-methylpyrrolidine
• IUPAC Traditional name: 2-(2-fluorophenyl)-4-methylpyrrolidine
• Synonyms: 2-(2-fluorophenyl)-4-methylpyrrolidine

Database IDs

• MDL Number: MFCD05214948
• PubChem SID: 180669577
• PubChem CID: 3939614

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7149875
• LogD (pH = 7.4): -0.024859445
• Log P: 2.504834
• Molar Refractivity: 51.2052 cm^3
• Polarizability: 19.976702 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%