1-(5-fluoro-2-methylphenyl)pyrrolidine

• ChemBase ID: 96964
• Molecular Formular: C11H14FN
• Molecular Mass: 179.2339632
• Monoisotopic Mass: 179.11102767
• SMILES: N1(c2cc(ccc2C)F)CCCC1
• Canonical SMILES: Cc1ccc(cc1N1CCCC1)F
• InChI: InChI=1S/C11H14FN/c1-9-4-5-10(12)8-11(9)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: GOOZUHYJYYEFLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoro-2-methylphenyl)pyrrolidine
• IUPAC Traditional name: 1-(5-fluoro-2-methylphenyl)pyrrolidine
• Synonyms: 1-(5-Fluoro-2-methylphenyl)pyrrolidine

Database IDs

• PubChem SID: 162104905
• PubChem CID: 26985695

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1407058
• LogD (pH = 7.4): 3.143179
• Log P: 3.1432104
• Molar Refractivity: 53.2852 cm^3
• Polarizability: 19.517979 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant