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

• ChemBase ID: 115876
• Molecular Formular: C11H9ClF2N2OS
• Molecular Mass: 290.7167664
• Monoisotopic Mass: 290.00921804
• SMILES: c1(nc(cs1)CCl)Nc1ccc(OC(F)F)cc1
• Canonical SMILES: ClCc1csc(n1)Nc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C11H9ClF2N2OS/c12-5-8-6-18-11(16-8)15-7-1-3-9(4-2-7)17-10(13)14/h1-4,6,10H,5H2,(H,15,16)
• InChIKey: XMVWWQASTXOZAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106983
• PubChem CID: 49657883

CALCULATED PROPERTIES

• Acid pKa: 13.566161
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1932507
• LogD (pH = 7.4): 4.1940055
• Log P: 4.1940155
• Molar Refractivity: 65.0427 cm^3
• Polarizability: 24.680336 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.47792

Product Information

• Purity: 95+%
• Salt Data: HCl