4-(2-fluorophenyl)piperazine-1-carboximidamide hydrochloride

• ChemBase ID: 62438
• Molecular Formular: C11H16ClFN4
• Molecular Mass: 258.7229432
• Monoisotopic Mass: 258.10475243
• SMILES: C(=N)(N1CCN(c2c(F)cccc2)CC1)N.Cl
• Canonical SMILES: NC(=N)N1CCN(CC1)c1ccccc1F.Cl
• InChI: InChI=1S/C11H15FN4.ClH/c12-9-3-1-2-4-10(9)15-5-7-16(8-6-15)11(13)14;/h1-4H,5-8H2,(H3,13,14);1H
• InChIKey: ZEWCMGIFPNFICG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenyl)piperazine-1-carboximidamide hydrochloride
• IUPAC Traditional name: 4-(2-fluorophenyl)piperazine-1-carboximidamide hydrochloride
• Synonyms: 4-(2-Fluoro-phenyl)-piperazine-1-carboxamidine hydrochloride

Database IDs

• MDL Number: MFCD21605984
• PubChem SID: 162028177
• PubChem CID: 71298728

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.231737
• LogD (pH = 7.4): -1.2291028
• Log P: 1.1836882
• Molar Refractivity: 72.6931 cm^3
• Polarizability: 22.627695 Å^3
• Polar Surface Area: 56.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false