2-[4-(2-chloroacetyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile

• ChemBase ID: 252780
• Molecular Formular: C14H15ClFN3O
• Molecular Mass: 295.7398032
• Monoisotopic Mass: 295.08876802
• SMILES: N1(C(=O)CCl)CCN(C(C#N)c2ccc(cc2)F)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)C(c1ccc(cc1)F)C#N
• InChI: InChI=1S/C14H15ClFN3O/c15-9-14(20)19-7-5-18(6-8-19)13(10-17)11-1-3-12(16)4-2-11/h1-4,13H,5-9H2
• InChIKey: DYGLZTYBUDFDHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chloroacetyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-[4-(2-chloroacetyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
• Synonyms: [4-(chloroacetyl)piperazin-1-yl](4-fluorophenyl)acetonitrile

Database IDs

• MDL Number: MFCD08691134
• PubChem SID: 164308690
• PubChem CID: 16227417

CALCULATED PROPERTIES

• Acid pKa: 14.532262
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4163777
• LogD (pH = 7.4): 1.416588
• Log P: 1.4165907
• Molar Refractivity: 74.7008 cm^3
• Polarizability: 28.462866 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.694

Product Information

• Purity: 95%