2-(4-benzylpiperazin-1-yl)-6-fluorobenzaldehyde

• ChemBase ID: 38323
• Molecular Formular: C18H19FN2O
• Molecular Mass: 298.3546632
• Monoisotopic Mass: 298.14814146
• SMILES: C(=O)c1c(cccc1F)N1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=Cc1c(F)cccc1N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H19FN2O/c19-17-7-4-8-18(16(17)14-22)21-11-9-20(10-12-21)13-15-5-2-1-3-6-15/h1-8,14H,9-13H2
• InChIKey: JWQUOAVDCIQLCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazin-1-yl)-6-fluorobenzaldehyde
• IUPAC Traditional name: 2-(4-benzylpiperazin-1-yl)-6-fluorobenzaldehyde
• Synonyms: 2-(4-Benzylpiperazino-1-yl)-6-fluorobenzaldehyde

Database IDs

• CAS Number: 159944-64-6
• MDL Number: MFCD11849905
• PubChem SID: 161001630
• PubChem CID: 15289949

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9165627
• LogD (pH = 7.4): 3.3364623
• Log P: 3.5080867
• Molar Refractivity: 87.9497 cm^3
• Polarizability: 32.60949 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false