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

• ChemBase ID: 229965
• Molecular Formular: C15H11FN2S
• Molecular Mass: 270.3246432
• Monoisotopic Mass: 270.06269758
• SMILES: n1c(scc1c1ccc(cc1)F)Nc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)Nc1ccccc1
• InChI: InChI=1S/C15H11FN2S/c16-12-8-6-11(7-9-12)14-10-19-15(18-14)17-13-4-2-1-3-5-13/h1-10H,(H,17,18)
• InChIKey: HXVFUSRCVKYALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1427-09-4
• MDL Number: MFCD00128407
• PubChem SID: 164285875
• PubChem CID: 1284592

CALCULATED PROPERTIES

• Acid pKa: 13.337785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9316177
• LogD (pH = 7.4): 4.931987
• Log P: 4.931992
• Molar Refractivity: 74.2065 cm^3
• Polarizability: 29.421228 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 5.262

Product Information

• Purity: 95%