1-{[5-(2-fluorophenyl)thiophen-2-yl]methyl}piperazine

• ChemBase ID: 254776
• Molecular Formular: C15H17FN2S
• Molecular Mass: 276.3722832
• Monoisotopic Mass: 276.10964777
• SMILES: c1(sc(cc1)CN1CCNCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1ccc(s1)CN1CCNCC1
• InChI: InChI=1S/C15H17FN2S/c16-14-4-2-1-3-13(14)15-6-5-12(19-15)11-18-9-7-17-8-10-18/h1-6,17H,7-11H2
• InChIKey: MAFYHQLPVBHQDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(2-fluorophenyl)thiophen-2-yl]methyl}piperazine
• IUPAC Traditional name: 1-{[5-(2-fluorophenyl)thiophen-2-yl]methyl}piperazine
• Synonyms: 1-{[5-(2-fluorophenyl)thien-2-yl]methyl}piperazine

Database IDs

• MDL Number: MFCD09863371
• PubChem SID: 164310686
• PubChem CID: 28818943

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14266573
• LogD (pH = 7.4): 1.2012265
• Log P: 3.078229
• Molar Refractivity: 77.3827 cm^3
• Polarizability: 31.123186 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.77

Product Information

• Purity: 95%