4-(4-ethylpiperazin-1-yl)-3-fluorobenzonitrile

• ChemBase ID: 264679
• Molecular Formular: C13H16FN3
• Molecular Mass: 233.2846432
• Monoisotopic Mass: 233.13282575
• SMILES: N1(c2c(cc(C#N)cc2)F)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cc1F)C#N
• InChI: InChI=1S/C13H16FN3/c1-2-16-5-7-17(8-6-16)13-4-3-11(10-15)9-12(13)14/h3-4,9H,2,5-8H2,1H3
• InChIKey: WDXIMBRLAPJDET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethylpiperazin-1-yl)-3-fluorobenzonitrile
• IUPAC Traditional name: 4-(4-ethylpiperazin-1-yl)-3-fluorobenzonitrile
• Synonyms: 4-(4-ethylpiperazin-1-yl)-3-fluorobenzonitrile

Database IDs

• MDL Number: MFCD11038744
• PubChem SID: 164320589
• PubChem CID: 43657239

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4522307
• LogD (pH = 7.4): 2.0145113
• Log P: 2.2840154
• Molar Refractivity: 67.2233 cm^3
• Polarizability: 24.799564 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.72

Product Information

• Purity: 95%