5,6-bis(difluoromethoxy)-1,3-benzothiazol-2-amine

• ChemBase ID: 94692
• Molecular Formular: C9H6F4N2O2S
• Molecular Mass: 282.2147528
• Monoisotopic Mass: 282.00861132
• SMILES: O(c1c(cc2c(c1)sc(n2)N)OC(F)F)C(F)F
• Canonical SMILES: FC(Oc1cc2sc(nc2cc1OC(F)F)N)F
• InChI: InChI=1S/C9H6F4N2O2S/c10-7(11)16-4-1-3-6(18-9(14)15-3)2-5(4)17-8(12)13/h1-2,7-8H,(H2,14,15)
• InChIKey: NLYJYBGNHCPCOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-bis(difluoromethoxy)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5,6-bis(difluoromethoxy)-1,3-benzothiazol-2-amine
• Synonyms: 5,6-Bis(difluoromethoxy)benzothiazol-2-ylamine 98%

Database IDs

• MDL Number: MFCD04972671
• PubChem SID: 162081346
• PubChem CID: 26596746

CALCULATED PROPERTIES

• Acid pKa: 16.564245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4048605
• LogD (pH = 7.4): 3.5055082
• Log P: 3.5069697
• Molar Refractivity: 54.2466 cm^3
• Polarizability: 21.174332 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant