2-[2-(trifluoromethyl)morpholin-4-yl]-1,3-benzothiazole

• ChemBase ID: 528941
• Molecular Formular: C12H11F3N2OS
• Molecular Mass: 288.2887496
• Monoisotopic Mass: 288.05441864
• SMILES: c1(nc2c(s1)cccc2)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: FC(C1OCCN(C1)c1nc2c(s1)cccc2)(F)F
• InChI: InChI=1S/C12H11F3N2OS/c13-12(14,15)10-7-17(5-6-18-10)11-16-8-3-1-2-4-9(8)19-11/h1-4,10H,5-7H2
• InChIKey: WOVSGGLFQFUYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethyl)morpholin-4-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[2-(trifluoromethyl)morpholin-4-yl]-1,3-benzothiazole
• Synonyms: 2-[2-(trifluoromethyl)morpholin-4-yl]-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7016902
• LogD (pH = 7.4): 3.702123
• Log P: 3.7021284
• Molar Refractivity: 65.2254 cm^3
• Polarizability: 25.232065 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.52
• LOG S: -3.46
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 2