2-{[3,5-bis(trifluoromethyl)phenyl]amino}-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium bromide

• ChemBase ID: 96029
• Molecular Formular: C18H12BrClF6N2S
• Molecular Mass: 517.7136992
• Monoisotopic Mass: 515.94972839
• SMILES: [n+]1(c(scc1c1ccc(cc1)Cl)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C.[Br-]
• Canonical SMILES: Clc1ccc(cc1)c1csc([n+]1C)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F.[Br-]
• InChI: InChI=1S/C18H11ClF6N2S.BrH/c1-27-15(10-2-4-13(19)5-3-10)9-28-16(27)26-14-7-11(17(20,21)22)6-12(8-14)18(23,24)25;/h2-9H,1H3;1H
• InChIKey: XXNXHKJMHHXMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3,5-bis(trifluoromethyl)phenyl]amino}-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium bromide
• IUPAC Traditional name: 2-{[3,5-bis(trifluoromethyl)phenyl]amino}-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium bromide
• Synonyms: 4-(4-chlorophenyl)-2-[3,5-di(trifluoromethyl)anilino]-3-methyl-1,3-thiazol-3-ium bromide

Database IDs

• MDL Number: MFCD00206909
• PubChem SID: 162082678
• PubChem CID: 2780857

CALCULATED PROPERTIES

• Acid pKa: 8.175319
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6500568
• LogD (pH = 7.4): 2.5853758
• Log P: 2.6509507
• Molar Refractivity: 106.8274 cm^3
• Polarizability: 35.997593 Å^3
• Polar Surface Area: 15.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false