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

• ChemBase ID: 94228
• Molecular Formular: C15H10F2N2S
• Molecular Mass: 288.3151064
• Monoisotopic Mass: 288.05327577
• SMILES: s1c(nc(c1)c1cc(ccc1)F)Nc1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)Nc1scc(n1)c1cccc(c1)F
• InChI: InChI=1S/C15H10F2N2S/c16-11-4-1-3-10(7-11)14-9-20-15(19-14)18-13-6-2-5-12(17)8-13/h1-9H,(H,18,19)
• InChIKey: XDDHWUQGOKWIQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4-bis(3-fluorophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: N,4-bis(3-fluorophenyl)-1,3-thiazol-2-amine
• Synonyms: 2-(3-Fluorophenyl)amino-4-(3-fluorophenyl)thiazole

Database IDs

• MDL Number: MFCD07772035
• PubChem SID: 162080883
• PubChem CID: 40468267

CALCULATED PROPERTIES

• Acid pKa: 12.600517
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0743337
• LogD (pH = 7.4): 5.0746865
• Log P: 5.074694
• Molar Refractivity: 74.4229 cm^3
• Polarizability: 29.090816 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant/Stench