N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase ID: 17314
• Molecular Formular: C14H19FN2
• Molecular Mass: 234.3124632
• Monoisotopic Mass: 234.15322684
• SMILES: C12C(CN(CC1)CC2)NCc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)CNC1CN2CCC1CC2
• InChI: InChI=1S/C14H19FN2/c15-13-3-1-11(2-4-13)9-16-14-10-17-7-5-12(14)6-8-17/h1-4,12,14,16H,5-10H2
• InChIKey: ODXHPSVOSUKGKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
• Synonyms: (1-Aza-bicyclo[2.2.2]oct-3-yl)-(4-fluoro-benzyl)-amine

Database IDs

• MDL Number: MFCD05740089
• PubChem SID: 160980621
• PubChem CID: 3160216

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0143178
• LogD (pH = 7.4): -0.06125837
• Log P: 2.0499456
• Molar Refractivity: 67.4927 cm^3
• Polarizability: 26.301247 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false