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

• ChemBase ID: 95842
• Molecular Formular: C15H21ClFNO
• Molecular Mass: 285.7847432
• Monoisotopic Mass: 285.1295702
• SMILES: [N+](/C=C/C(=O)c1ccc(cc1)F)(CC)(CC)CC.[Cl-]
• Canonical SMILES: CC[N+](/C=C/C(=O)c1ccc(cc1)F)(CC)CC.[Cl-]
• InChI: InChI=1S/C15H21FNO.ClH/c1-4-17(5-2,6-3)12-11-15(18)13-7-9-14(16)10-8-13;/h7-12H,4-6H2,1-3H3;1H/q+1;/p-1
• InChIKey: HIWCDZHYAZDOQB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01099465
• PubChem SID: 162082491
• PubChem CID: 5709229

CALCULATED PROPERTIES

• Acid pKa: 15.073437
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.0739895
• LogD (pH = 7.4): -1.0739895
• Log P: -1.0739895
• Molar Refractivity: 85.1888 cm^3
• Polarizability: 27.822117 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true