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

• ChemBase ID: 269439
• Molecular Formular: C10H8F2N2OS
• Molecular Mass: 242.2451264
• Monoisotopic Mass: 242.03254033
• SMILES: n1c(c2c(OC(F)F)cccc2)csc1N
• Canonical SMILES: FC(Oc1ccccc1c1csc(n1)N)F
• InChI: InChI=1S/C10H8F2N2OS/c11-9(12)15-8-4-2-1-3-6(8)7-5-16-10(13)14-7/h1-5,9H,(H2,13,14)
• InChIKey: AOQXJXJNVGKOTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09738808
• PubChem SID: 164325349
• PubChem CID: 16792013

CALCULATED PROPERTIES

• Acid pKa: 16.641006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2770748
• LogD (pH = 7.4): 3.2893662
• Log P: 3.2895253
• Molar Refractivity: 56.6764 cm^3
• Polarizability: 22.190165 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 2.234

Product Information

• Purity: 95%