4-(chloromethyl)-2-(4-fluorophenoxymethyl)-1,3-thiazole

• ChemBase ID: 250411
• Molecular Formular: C11H9ClFNOS
• Molecular Mass: 257.7116632
• Monoisotopic Mass: 257.00774081
• SMILES: n1c(scc1CCl)COc1ccc(F)cc1
• Canonical SMILES: ClCc1csc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C11H9ClFNOS/c12-5-9-7-16-11(14-9)6-15-10-3-1-8(13)2-4-10/h1-4,7H,5-6H2
• InChIKey: ZPWHNYPDMVGDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(4-fluorophenoxymethyl)-1,3-thiazole
• IUPAC Traditional name: 4-(chloromethyl)-2-(4-fluorophenoxymethyl)-1,3-thiazole
• Synonyms: 4-(chloromethyl)-2-[(4-fluorophenoxy)methyl]-1,3-thiazole

Database IDs

• MDL Number: MFCD07352279
• PubChem SID: 164306321
• PubChem CID: 7131053

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0834017
• LogD (pH = 7.4): 3.0834227
• Log P: 3.083423
• Molar Refractivity: 61.2303 cm^3
• Polarizability: 23.646563 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.018

Product Information

• Purity: 95%