3-[4-(4-fluorophenyl)piperazin-1-yl]-3-iminopropanenitrile

• ChemBase ID: 100654
• Molecular Formular: C13H15FN4
• Molecular Mass: 246.2834032
• Monoisotopic Mass: 246.12807472
• SMILES: N1(c2ccc(cc2)F)CCN(CC1)C(=N)CC#N
• Canonical SMILES: N#CCC(=N)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C13H15FN4/c14-11-1-3-12(4-2-11)17-7-9-18(10-8-17)13(16)5-6-15/h1-4,16H,5,7-10H2
• InChIKey: ACRCBHGQGICMJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-fluorophenyl)piperazin-1-yl]-3-iminopropanenitrile
• IUPAC Traditional name: 3-[4-(4-fluorophenyl)piperazin-1-yl]-3-iminopropanenitrile
• Synonyms: 3-[4-(4-Fluorophenyl)piperazin-1-yl]-3-iminopropionitrile 97%

Database IDs

• MDL Number: MFCD00664760
• PubChem SID: 162087050
• PubChem CID: 1476193

CALCULATED PROPERTIES

• Acid pKa: 15.850889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.97358745
• LogD (pH = 7.4): -0.16831015
• Log P: 1.4102443
• Molar Refractivity: 79.2177 cm^3
• Polarizability: 25.016224 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-159°C

Safety Information

• Storage Warning: Irritant