2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 44358
• Molecular Formular: C10H11F3N2OS
• Molecular Mass: 264.2673496
• Monoisotopic Mass: 264.05441864
• SMILES: C1C(CCN(C1)c1sc(cn1)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1cnc(s1)N1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C10H11F3N2OS/c11-10(12,13)7-1-3-15(4-2-7)9-14-5-8(6-16)17-9/h5-7H,1-4H2
• InChIKey: DGADTZIGHLQBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-[4-(Trifluoromethyl)piperidin-1-yl]-1,3-thiazole-5-carboxaldehyde; 2-[4-(Trifluoromethyl)piperidino]-1,3-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD09864683
• PubChem SID: 162049121
• PubChem CID: 42544138

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.683895
• LogD (pH = 7.4): 2.683953
• Log P: 2.6839538
• Molar Refractivity: 59.0849 cm^3
• Polarizability: 21.03275 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 45 °C; 42-45°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%