3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine

• ChemBase ID: 241276
• Molecular Formular: C9H11F3N2S
• Molecular Mass: 236.2572496
• Monoisotopic Mass: 236.05950402
• SMILES: c1(nc(sc1)C1CNCCC1)C(F)(F)F
• Canonical SMILES: FC(c1csc(n1)C1CCCNC1)(F)F
• InChI: InChI=1S/C9H11F3N2S/c10-9(11,12)7-5-15-8(14-7)6-2-1-3-13-4-6/h5-6,13H,1-4H2
• InChIKey: IOUDERHQXUUISM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16792240
• PubChem SID: 164297186
• PubChem CID: 62540373

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8826702
• LogD (pH = 7.4): 0.2705771
• Log P: 2.2782874
• Molar Refractivity: 51.5864 cm^3
• Polarizability: 19.307238 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.836

Product Information

• Purity: 95%