3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanenitrile

• ChemBase ID: 229131
• Molecular Formular: C13H14FN3O
• Molecular Mass: 247.2681632
• Monoisotopic Mass: 247.1120903
• SMILES: N1(C(=O)CC#N)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: N#CCC(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C13H14FN3O/c14-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-15/h1-4H,5,7-10H2
• InChIKey: FVKGNCMZMKPVDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanenitrile
• Synonyms: 3-[4-(2-Fluoro-phenyl)-piperazin-1-yl]-3-oxo-propionitrile

Database IDs

• MDL Number: MFCD03152411
• PubChem SID: 164285041
• PubChem CID: 2345032

CALCULATED PROPERTIES

• Acid pKa: 8.433353
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2476768
• LogD (pH = 7.4): 1.2097572
• Log P: 1.2481829
• Molar Refractivity: 66.3477 cm^3
• Polarizability: 24.389769 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.382

Product Information

• Purity: 95%