2-(piperidin-4-yl)-5-(trifluoromethyl)-1,3-benzothiazole

• ChemBase ID: 258327
• Molecular Formular: C13H13F3N2S
• Molecular Mass: 286.3159296
• Monoisotopic Mass: 286.07515409
• SMILES: n1c(sc2c1cc(C(F)(F)F)cc2)C1CCNCC1
• Canonical SMILES: FC(c1ccc2c(c1)nc(s2)C1CCNCC1)(F)F
• InChI: InChI=1S/C13H13F3N2S/c14-13(15,16)9-1-2-11-10(7-9)18-12(19-11)8-3-5-17-6-4-8/h1-2,7-8,17H,3-6H2
• InChIKey: TVCHTNHZBYJKSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yl)-5-(trifluoromethyl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(piperidin-4-yl)-5-(trifluoromethyl)-1,3-benzothiazole
• Synonyms: 2-piperidin-4-yl-5-(trifluoromethyl)-1,3-benzothiazole

Database IDs

• MDL Number: MFCD08271868
• PubChem SID: 164314237
• PubChem CID: 7131993

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.008213433
• LogD (pH = 7.4): 0.83042055
• Log P: 3.217963
• Molar Refractivity: 67.9747 cm^3
• Polarizability: 26.565216 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 3.22

Product Information

• Purity: 95%