1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethan-1-amine

• ChemBase ID: 267029
• Molecular Formular: C13H20FN3
• Molecular Mass: 237.3164032
• Monoisotopic Mass: 237.16412588
• SMILES: c1(c(N2CCN(CC2)C)ccc(c1)F)C(N)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1C(N)C)F
• InChI: InChI=1S/C13H20FN3/c1-10(15)12-9-11(14)3-4-13(12)17-7-5-16(2)6-8-17/h3-4,9-10H,5-8,15H2,1-2H3
• InChIKey: HLPGRTXQCLEWBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethanamine
• Synonyms: 1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD11137054
• PubChem SID: 164322939
• PubChem CID: 43188731

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4128907
• LogD (pH = 7.4): -0.50454247
• Log P: 1.6134547
• Molar Refractivity: 69.6453 cm^3
• Polarizability: 26.326344 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.615

Product Information

• Purity: 95%