2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5-(trifluoromethyl)aniline

• ChemBase ID: 229749
• Molecular Formular: C19H18F3N3S
• Molecular Mass: 377.4265296
• Monoisotopic Mass: 377.11735325
• SMILES: c1(nc2c(s1)cccc2)C1CCN(c2c(cc(C(F)(F)F)cc2)N)CC1
• Canonical SMILES: Nc1cc(ccc1N1CCC(CC1)c1nc2c(s1)cccc2)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3S/c20-19(21,22)13-5-6-16(14(23)11-13)25-9-7-12(8-10-25)18-24-15-3-1-2-4-17(15)26-18/h1-6,11-12H,7-10,23H2
• InChIKey: HBCDGEZFXNETDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5-(trifluoromethyl)aniline
• Synonyms: 2-(4-Benzothiazol-2-yl-piperidin-1-yl)-5-trifluoromethyl-phenylamine

Database IDs

• MDL Number: MFCD06660618
• PubChem SID: 164285659
• PubChem CID: 4687377

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6366615
• LogD (pH = 7.4): 4.662861
• Log P: 4.663205
• Molar Refractivity: 98.4683 cm^3
• Polarizability: 36.858173 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%