1-[(2-chloro-6-fluorophenyl)methyl]-1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium chloride

• ChemBase ID: 96026
• Molecular Formular: C13H17Cl2FN4
• Molecular Mass: 319.2052832
• Monoisotopic Mass: 318.08143014
• SMILES: [N+]12(CN3CN(C1)CN(C2)C3)Cc1c(cccc1F)Cl.[Cl-]
• Canonical SMILES: Fc1cccc(c1C[N+]12CN3CN(C2)CN(C1)C3)Cl.[Cl-]
• InChI: InChI=1S/C13H17ClFN4.ClH/c14-12-2-1-3-13(15)11(12)4-19-8-16-5-17(9-19)7-18(6-16)10-19;/h1-3H,4-10H2;1H/q+1;/p-1
• InChIKey: LCYJBYFVJRVXCB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-6-fluorophenyl)methyl]-1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium chloride
• IUPAC Traditional name: 1-[(2-chloro-6-fluorophenyl)methyl]-1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium chloride
• Synonyms: 1-(2-chloro-6-fluorobenzyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.1~3,7~]decane chloride

Database IDs

• MDL Number: MFCD02180514
• PubChem SID: 162082675
• PubChem CID: 2780851

CALCULATED PROPERTIES

• Acid pKa: 17.86483
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.298983
• LogD (pH = 7.4): -1.298983
• Log P: -1.298983
• Molar Refractivity: 82.5428 cm^3
• Polarizability: 28.630136 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true