4-[3,5-dichloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-2-amine

• ChemBase ID: 234516
• Molecular Formular: C10H6Cl2F2N2OS
• Molecular Mass: 311.1352464
• Monoisotopic Mass: 309.95459562
• SMILES: c1(c2c(c(cc(c2)Cl)Cl)OC(F)F)nc(sc1)N
• Canonical SMILES: FC(Oc1c(Cl)cc(cc1c1csc(n1)N)Cl)F
• InChI: InChI=1S/C10H6Cl2F2N2OS/c11-4-1-5(7-3-18-10(15)16-7)8(6(12)2-4)17-9(13)14/h1-3,9H,(H2,15,16)
• InChIKey: FFFWCZZXPIWJDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3,5-dichloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[3,5-dichloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-2-amine
• Synonyms: 4-[3,5-dichloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD06356499
• PubChem SID: 164290426
• PubChem CID: 2497616

CALCULATED PROPERTIES

• Acid pKa: 16.63092
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4854436
• LogD (pH = 7.4): 4.497459
• Log P: 4.497615
• Molar Refractivity: 66.286 cm^3
• Polarizability: 26.139725 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.533

Product Information

• Purity: 95%