1-{[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl}piperazine

• ChemBase ID: 253012
• Molecular Formular: C14H16FN3S
• Molecular Mass: 277.3603432
• Monoisotopic Mass: 277.10489675
• SMILES: n1c(scc1CN1CCNCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1scc(n1)CN1CCNCC1
• InChI: InChI=1S/C14H16FN3S/c15-12-3-1-11(2-4-12)14-17-13(10-19-14)9-18-7-5-16-6-8-18/h1-4,10,16H,5-9H2
• InChIKey: IBKHGJNBHAOBOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl}piperazine
• IUPAC Traditional name: 1-{[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl}piperazine
• Synonyms: 1-{[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl}piperazine

Database IDs

• MDL Number: MFCD08691295
• PubChem SID: 164308922
• PubChem CID: 16227565

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.83321273
• LogD (pH = 7.4): 0.48063534
• Log P: 2.286451
• Molar Refractivity: 85.3603 cm^3
• Polarizability: 29.556726 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.467

Product Information

• Purity: 95%