4-(4-ethylpiperazin-1-yl)-3-fluoroaniline

• ChemBase ID: 63161
• Molecular Formular: C12H18FN3
• Molecular Mass: 223.2898232
• Monoisotopic Mass: 223.14847581
• SMILES: c1(N2CCN(CC)CC2)c(F)cc(N)cc1
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cc1F)N
• InChI: InChI=1S/C12H18FN3/c1-2-15-5-7-16(8-6-15)12-4-3-10(14)9-11(12)13/h3-4,9H,2,5-8,14H2,1H3
• InChIKey: IRLDCHVGDGNGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethylpiperazin-1-yl)-3-fluoroaniline
• IUPAC Traditional name: 4-(4-ethylpiperazin-1-yl)-3-fluoroaniline
• Synonyms: 4-(4-Ethyl-1-piperazinyl)-3-fluoro-benzenamine

Database IDs

• CAS Number: 873537-27-0
• MDL Number: MFCD08699561
• PubChem SID: 162028900
• PubChem CID: 10751575

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5050051
• LogD (pH = 7.4): 1.2062417
• Log P: 1.5989932
• Molar Refractivity: 66.2021 cm^3
• Polarizability: 24.108091 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%