1-(5-fluoropyridin-3-yl)piperazine

• ChemBase ID: 272553
• Molecular Formular: C9H12FN3
• Molecular Mass: 181.2100832
• Monoisotopic Mass: 181.10152562
• SMILES: N1(c2cc(F)cnc2)CCNCC1
• Canonical SMILES: Fc1cncc(c1)N1CCNCC1
• InChI: InChI=1S/C9H12FN3/c10-8-5-9(7-12-6-8)13-3-1-11-2-4-13/h5-7,11H,1-4H2
• InChIKey: DXVXNTIGANYKNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoropyridin-3-yl)piperazine
• IUPAC Traditional name: 1-(5-fluoropyridin-3-yl)piperazine
• Synonyms: 1-(5-fluoropyridin-3-yl)piperazine

Database IDs

• MDL Number: MFCD16074164
• PubChem SID: 164328463
• PubChem CID: 50989428

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5034955
• LogD (pH = 7.4): -0.9474157
• Log P: 0.47039083
• Molar Refractivity: 49.3015 cm^3
• Polarizability: 18.40807 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.864

Product Information

• Purity: 95%