2-(4-fluorophenyl)-2-(piperazin-1-yl)acetonitrile

• ChemBase ID: 251775
• Molecular Formular: C12H14FN3
• Molecular Mass: 219.2580632
• Monoisotopic Mass: 219.11717568
• SMILES: N1(C(C#N)c2ccc(cc2)F)CCNCC1
• Canonical SMILES: N#CC(c1ccc(cc1)F)N1CCNCC1
• InChI: InChI=1S/C12H14FN3/c13-11-3-1-10(2-4-11)12(9-14)16-7-5-15-6-8-16/h1-4,12,15H,5-8H2
• InChIKey: PWCPUKJSYSOSNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07841699
• PubChem SID: 164307685
• PubChem CID: 16227015

CALCULATED PROPERTIES

• Acid pKa: 14.532586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8453023
• LogD (pH = 7.4): -0.530623
• Log P: 1.2693046
• Molar Refractivity: 60.3817 cm^3
• Polarizability: 23.192215 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 1.486

Product Information

• Purity: 95%