1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethan-1-amine

• ChemBase ID: 262287
• Molecular Formular: C13H20FN3
• Molecular Mass: 237.3164032
• Monoisotopic Mass: 237.16412588
• SMILES: N1(c2c(cc(cc2)C(N)C)F)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1F)C(N)C
• InChI: InChI=1S/C13H20FN3/c1-10(15)11-3-4-13(12(14)9-11)17-7-5-16(2)6-8-17/h3-4,9-10H,5-8,15H2,1-2H3
• InChIKey: ADKKOBXDYXKTOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
• Synonyms: 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD11137053
• PubChem SID: 164318197
• PubChem CID: 43188730

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.094741
• LogD (pH = 7.4): -0.8066362
• Log P: 1.6134547
• Molar Refractivity: 69.6453 cm^3
• Polarizability: 26.327345 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.615

Product Information

• Purity: 95%