4-[2,4-bis(difluoromethoxy)phenyl]-1,3-thiazol-2-amine

• ChemBase ID: 229716
• Molecular Formular: C11H8F4N2O2S
• Molecular Mass: 308.2520328
• Monoisotopic Mass: 308.02426139
• SMILES: n1c(c2c(OC(F)F)cc(OC(F)F)cc2)csc1N
• Canonical SMILES: FC(Oc1cc(ccc1c1csc(n1)N)OC(F)F)F
• InChI: InChI=1S/C11H8F4N2O2S/c12-9(13)18-5-1-2-6(7-4-20-11(16)17-7)8(3-5)19-10(14)15/h1-4,9-10H,(H2,16,17)
• InChIKey: WBXCCVUDYILLMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2,4-bis(difluoromethoxy)phenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[2,4-bis(difluoromethoxy)phenyl]-1,3-thiazol-2-amine
• Synonyms: 4-(2,4-Bis-difluoromethoxy-phenyl)-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD02997654
• PubChem SID: 164285626
• PubChem CID: 2360982

CALCULATED PROPERTIES

• Acid pKa: 16.645473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.046061
• LogD (pH = 7.4): 4.0584517
• Log P: 4.0586123
• Molar Refractivity: 63.1485 cm^3
• Polarizability: 24.482285 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.744

Product Information

• Purity: 95%