2-(4-benzylpiperazin-1-yl)-5-fluorobenzaldehyde

• ChemBase ID: 15997
• Molecular Formular: C18H19FN2O
• Molecular Mass: 298.3546632
• Monoisotopic Mass: 298.14814146
• SMILES: C(=O)c1c(ccc(c1)F)N1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=Cc1cc(F)ccc1N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H19FN2O/c19-17-6-7-18(16(12-17)14-22)21-10-8-20(9-11-21)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2
• InChIKey: WPPDDZDPBFYTTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazin-1-yl)-5-fluorobenzaldehyde
• IUPAC Traditional name: 2-(4-benzylpiperazin-1-yl)-5-fluorobenzaldehyde
• Synonyms: 2-(4-Benzyl-1-piperazino)-5-fluoro-benzaldehyde

Database IDs

• MDL Number: MFCD06656550
• PubChem SID: 160979304
• PubChem CID: 26188740

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9009138
• LogD (pH = 7.4): 3.3310907
• Log P: 3.5080867
• Molar Refractivity: 87.9497 cm^3
• Polarizability: 32.60797 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

Product Information

• Purity: 98%