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

• ChemBase ID: 117309
• Molecular Formular: C14H16FN3S
• Molecular Mass: 277.3603432
• Monoisotopic Mass: 277.10489675
• SMILES: n1c(csc1CN1CCNCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CN1CCNCC1
• InChI: InChI=1S/C14H16FN3S/c15-12-3-1-11(2-4-12)13-10-19-14(17-13)9-18-7-5-16-6-8-18/h1-4,10,16H,5-9H2
• InChIKey: FSWCUCIXUPOPCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11007748
• PubChem SID: 162102030
• PubChem CID: 43841556

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.83509326
• LogD (pH = 7.4): 0.47942087
• Log P: 2.286451
• Molar Refractivity: 74.8721 cm^3
• Polarizability: 30.226767 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.591

Product Information

• Purity: 95+%