2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethan-1-amine

• ChemBase ID: 118317
• Molecular Formular: C13H20FN3
• Molecular Mass: 237.3164032
• Monoisotopic Mass: 237.16412588
• SMILES: N1(C(c2ccc(cc2)F)CN)CCN(CC1)C
• Canonical SMILES: NCC(c1ccc(cc1)F)N1CCN(CC1)C
• InChI: InChI=1S/C13H20FN3/c1-16-6-8-17(9-7-16)13(10-15)11-2-4-12(14)5-3-11/h2-5,13H,6-10,15H2,1H3
• InChIKey: SGZLJAMRWOGKGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanamine
• Synonyms: [2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amine

Database IDs

• MDL Number: MFCD07643222
• PubChem SID: 162091160
• PubChem CID: 6484141

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.110769
• LogD (pH = 7.4): -1.0184755
• Log P: 1.1672474
• Molar Refractivity: 68.4872 cm^3
• Polarizability: 26.714596 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.838

Product Information

• Purity: 95+%