4-(4-fluorophenyl)-2-methylpyrrolidine

• ChemBase ID: 277059
• Molecular Formular: C11H14FN
• Molecular Mass: 179.2339632
• Monoisotopic Mass: 179.11102767
• SMILES: N1CC(c2ccc(cc2)F)CC1C
• Canonical SMILES: CC1NCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C11H14FN/c1-8-6-10(7-13-8)9-2-4-11(12)5-3-9/h2-5,8,10,13H,6-7H2,1H3
• InChIKey: NEEWUTFVPCPKGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686307
• PubChem SID: 164332969
• PubChem CID: 54594473

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.96880615
• LogD (pH = 7.4): -0.8214803
• Log P: 2.2709727
• Molar Refractivity: 51.4362 cm^3
• Polarizability: 19.90159 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%