N-[(4-fluorophenyl)methyl]-4-phenyl-1,3-thiazol-2-amine

• ChemBase ID: 247014
• Molecular Formular: C16H13FN2S
• Molecular Mass: 284.3512232
• Monoisotopic Mass: 284.07834765
• SMILES: n1c(scc1c1ccccc1)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNc1scc(n1)c1ccccc1
• InChI: InChI=1S/C16H13FN2S/c17-14-8-6-12(7-9-14)10-18-16-19-15(11-20-16)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,18,19)
• InChIKey: LTQSQISCIOMWBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-4-phenyl-1,3-thiazol-2-amine
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-4-phenyl-1,3-thiazol-2-amine
• Synonyms: N-(4-fluorobenzyl)-4-phenyl-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD06655378
• PubChem SID: 164302924
• PubChem CID: 4961996

CALCULATED PROPERTIES

• Acid pKa: 14.743009
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6881833
• LogD (pH = 7.4): 4.689303
• Log P: 4.6893177
• Molar Refractivity: 80.5267 cm^3
• Polarizability: 31.261995 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.722

Product Information

• Purity: 95%