2-(3-fluorophenyl)-4-methylpyrrolidine

• ChemBase ID: 282654
• Molecular Formular: C11H14FN
• Molecular Mass: 179.2339632
• Monoisotopic Mass: 179.11102767
• SMILES: N1C(c2cc(F)ccc2)CC(C1)C
• Canonical SMILES: CC1CNC(C1)c1cccc(c1)F
• InChI: InChI=1S/C11H14FN/c1-8-5-11(13-7-8)9-3-2-4-10(12)6-9/h2-4,6,8,11,13H,5,7H2,1H3
• InChIKey: RIMKUHAYBHYAHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-4-methylpyrrolidine
• IUPAC Traditional name: 2-(3-fluorophenyl)-4-methylpyrrolidine
• Synonyms: 2-(3-fluorophenyl)-4-methylpyrrolidine

Database IDs

• MDL Number: MFCD05214952
• PubChem SID: 180668185
• PubChem CID: 4362338

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7301645
• LogD (pH = 7.4): -0.37659097
• Log P: 2.504834
• Molar Refractivity: 51.2052 cm^3
• Polarizability: 19.976845 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%