[3-(4-fluorophenyl)-3-oxoprop-1-en-1-yl]tripropylazanium chloride

• ChemBase ID: 95856
• Molecular Formular: C18H27ClFNO
• Molecular Mass: 327.8644832
• Monoisotopic Mass: 327.17652039
• SMILES: [N+](/C=C/C(=O)c1ccc(cc1)F)(CCC)(CCC)CCC.[Cl-]
• Canonical SMILES: CCC[N+](/C=C/C(=O)c1ccc(cc1)F)(CCC)CCC.[Cl-]
• InChI: InChI=1S/C18H27FNO.ClH/c1-4-12-20(13-5-2,14-6-3)15-11-18(21)16-7-9-17(19)10-8-16;/h7-11,15H,4-6,12-14H2,1-3H3;1H/q+1;/p-1
• InChIKey: JBDJNRMYVQINAH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-fluorophenyl)-3-oxoprop-1-en-1-yl]tripropylazanium chloride
• IUPAC Traditional name: [3-(4-fluorophenyl)-3-oxoprop-1-en-1-yl]tripropylazanium chloride
• Synonyms: 3-(4-fluorophenyl)-3-oxo-N,N,N-tripropylprop-1-en-1-aminium chloride

Database IDs

• MDL Number: MFCD01101351
• PubChem SID: 162082505
• PubChem CID: 5709245

CALCULATED PROPERTIES

• Acid pKa: 15.073179
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.49357766
• LogD (pH = 7.4): 0.49357766
• Log P: 0.49357766
• Molar Refractivity: 98.7608 cm^3
• Polarizability: 33.3489 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true