4-[(2-amino-5-fluorophenyl)methyl]piperazin-2-one

• ChemBase ID: 49193
• Molecular Formular: C11H14FN3O
• Molecular Mass: 223.2467632
• Monoisotopic Mass: 223.1120903
• SMILES: c1(CN2CC(=O)NCC2)c(ccc(c1)F)N
• Canonical SMILES: O=C1NCCN(C1)Cc1cc(F)ccc1N
• InChI: InChI=1S/C11H14FN3O/c12-9-1-2-10(13)8(5-9)6-15-4-3-14-11(16)7-15/h1-2,5H,3-4,6-7,13H2,(H,14,16)
• InChIKey: BBJAMILJXNCRGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-amino-5-fluorophenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-[(2-amino-5-fluorophenyl)methyl]piperazin-2-one
• Synonyms: 4-(2-Amino-5-fluorobenzyl)-2-piperazinone

Database IDs

• MDL Number: MFCD12171384
• PubChem SID: 162053956
• PubChem CID: 43443710

CALCULATED PROPERTIES

• Acid pKa: 13.461384
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3113709
• LogD (pH = 7.4): -0.052922722
• Log P: -0.048389617
• Molar Refractivity: 60.352 cm^3
• Polarizability: 22.370525 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false