1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine

• ChemBase ID: 99495
• Molecular Formular: C11H13BrFN
• Molecular Mass: 258.1300232
• Monoisotopic Mass: 257.02153964
• SMILES: N1(CCCC1)Cc1ccc(cc1F)Br
• Canonical SMILES: Brc1ccc(c(c1)F)CN1CCCC1
• InChI: InChI=1S/C11H13BrFN/c12-10-4-3-9(11(13)7-10)8-14-5-1-2-6-14/h3-4,7H,1-2,5-6,8H2
• InChIKey: KQBQZZAXMJNDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine
• IUPAC Traditional name: 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine
• Synonyms: 1-(4-Bromo-2-fluorobenzyl)pyrrolidine

Database IDs

• MDL Number: MFCD09749655
• PubChem SID: 162085760
• PubChem CID: 22266723

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.801717
• LogD (pH = 7.4): 3.1083534
• Log P: 3.2318945
• Molar Refractivity: 59.9809 cm^3
• Polarizability: 22.789793 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant