2-{4-[(2-amino-5-fluorophenyl)methyl]piperazin-1-yl}ethan-1-ol

• ChemBase ID: 49200
• Molecular Formular: C13H20FN3O
• Molecular Mass: 253.3158032
• Monoisotopic Mass: 253.1590405
• SMILES: c1(CN2CCN(CC2)CCO)c(ccc(c1)F)N
• Canonical SMILES: OCCN1CCN(CC1)Cc1cc(F)ccc1N
• InChI: InChI=1S/C13H20FN3O/c14-12-1-2-13(15)11(9-12)10-17-5-3-16(4-6-17)7-8-18/h1-2,9,18H,3-8,10,15H2
• InChIKey: JBSJBKDOQFVJID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-amino-5-fluorophenyl)methyl]piperazin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2-amino-5-fluorophenyl)methyl]piperazin-1-yl}ethanol
• Synonyms: 2-[4-(2-Amino-5-fluorobenzyl)-1-piperazinyl]-1-ethanol

Database IDs

• MDL Number: MFCD12437775
• PubChem SID: 162053963
• PubChem CID: 43575183

CALCULATED PROPERTIES

• Acid pKa: 15.593098
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0170436
• LogD (pH = 7.4): -0.26119465
• Log P: 0.38543612
• Molar Refractivity: 71.8599 cm^3
• Polarizability: 26.96009 Å^3
• Polar Surface Area: 52.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false