6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 286357
• Molecular Formular: C16H15FN4
• Molecular Mass: 282.3155032
• Monoisotopic Mass: 282.12807472
• SMILES: N1(c2ncc(C#N)cc2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C16H15FN4/c17-14-2-4-15(5-3-14)20-7-9-21(10-8-20)16-6-1-13(11-18)12-19-16/h1-6,12H,7-10H2
• InChIKey: CJXYKZNNQVWEDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carbonitrile
• Synonyms: 6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD09936073
• PubChem SID: 180671888
• PubChem CID: 24697328

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1940866
• LogD (pH = 7.4): 3.1950998
• Log P: 3.1951127
• Molar Refractivity: 81.1298 cm^3
• Polarizability: 29.43164 Å^3
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 2.586

Product Information

• Purity: 95%