N-benzyl-4-(4-fluorophenyl)-1,3-thiazol-2-amine

• ChemBase ID: 232367
• Molecular Formular: C16H13FN2S
• Molecular Mass: 284.3512232
• Monoisotopic Mass: 284.07834765
• SMILES: n1c(scc1c1ccc(cc1)F)NCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)NCc1ccccc1
• InChI: InChI=1S/C16H13FN2S/c17-14-8-6-13(7-9-14)15-11-20-16(19-15)18-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,18,19)
• InChIKey: BAQWPVJOMKGWEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-(4-fluorophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: N-benzyl-4-(4-fluorophenyl)-1,3-thiazol-2-amine
• Synonyms: Benzyl-[4-(4-fluoro-phenyl)-thiazol-2-yl]-amine

Database IDs

• MDL Number: MFCD00128393
• PubChem SID: 164288277
• PubChem CID: 1078636

CALCULATED PROPERTIES

• Acid pKa: 14.745604
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.688176
• LogD (pH = 7.4): 4.689303
• Log P: 4.6893177
• Molar Refractivity: 80.5267 cm^3
• Polarizability: 31.26125 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.731

Product Information

• Purity: 95%