4-(2-fluorophenyl)piperazine-1-carboxamide

• ChemBase ID: 237660
• Molecular Formular: C11H14FN3O
• Molecular Mass: 223.2467632
• Monoisotopic Mass: 223.1120903
• SMILES: C(=O)(N1CCN(c2c(F)cccc2)CC1)N
• Canonical SMILES: NC(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C11H14FN3O/c12-9-3-1-2-4-10(9)14-5-7-15(8-6-14)11(13)16/h1-4H,5-8H2,(H2,13,16)
• InChIKey: WJSATJQEGZSNLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenyl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-(2-fluorophenyl)piperazine-1-carboxamide
• Synonyms: 4-(2-fluorophenyl)piperazine-1-carboxamide

Database IDs

• MDL Number: MFCD12797882
• PubChem SID: 164293570
• PubChem CID: 60703044

CALCULATED PROPERTIES

• Acid pKa: 15.094975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.96445954
• LogD (pH = 7.4): 0.96446
• Log P: 0.96446
• Molar Refractivity: 59.701 cm^3
• Polarizability: 22.001507 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.687

Product Information

• Purity: 95%