3-fluoro-4-(piperazin-1-yl)benzonitrile

• ChemBase ID: 265632
• Molecular Formular: C11H12FN3
• Molecular Mass: 205.2314832
• Monoisotopic Mass: 205.10152562
• SMILES: c1(N2CCNCC2)c(cc(C#N)cc1)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)N1CCNCC1
• InChI: InChI=1S/C11H12FN3/c12-10-7-9(8-13)1-2-11(10)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2
• InChIKey: VMOBEAUQUPPPON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(piperazin-1-yl)benzonitrile
• IUPAC Traditional name: 3-fluoro-4-(piperazin-1-yl)benzonitrile
• Synonyms: 3-fluoro-4-(piperazin-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD03043990
• PubChem SID: 164321542
• PubChem CID: 596113

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4193935
• LogD (pH = 7.4): 0.14486217
• Log P: 1.5441594
• Molar Refractivity: 57.18 cm^3
• Polarizability: 21.12584 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.616

Product Information

• Purity: 95%