3-fluoro-4-(4-methylpiperazin-1-yl)benzaldehyde

• ChemBase ID: 261609
• Molecular Formular: C12H15FN2O
• Molecular Mass: 222.2587032
• Monoisotopic Mass: 222.11684133
• SMILES: N1(c2c(cc(C=O)cc2)F)CCN(CC1)C
• Canonical SMILES: O=Cc1ccc(c(c1)F)N1CCN(CC1)C
• InChI: InChI=1S/C12H15FN2O/c1-14-4-6-15(7-5-14)12-3-2-10(9-16)8-11(12)13/h2-3,8-9H,4-7H2,1H3
• InChIKey: TZYOCMHJYISNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(4-methylpiperazin-1-yl)benzaldehyde
• IUPAC Traditional name: 3-fluoro-4-(4-methylpiperazin-1-yl)benzaldehyde
• Synonyms: 3-fluoro-4-(4-methylpiperazin-1-yl)benzaldehyde

Database IDs

• MDL Number: MFCD11156351
• PubChem SID: 164317519
• PubChem CID: 28603585

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.84411305
• LogD (pH = 7.4): 1.7433414
• Log P: 1.7836136
• Molar Refractivity: 63.3371 cm^3
• Polarizability: 23.03406 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 2.106

Product Information

• Purity: 95%