3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine

• ChemBase ID: 255922
• Molecular Formular: C12H13F3N4
• Molecular Mass: 270.2536296
• Monoisotopic Mass: 270.1092311
• SMILES: n12c(nnc2ccc(c1)C(F)(F)F)C1CNCCC1
• Canonical SMILES: FC(c1ccc2n(c1)c(nn2)C1CCCNC1)(F)F
• InChI: InChI=1S/C12H13F3N4/c13-12(14,15)9-3-4-10-17-18-11(19(10)7-9)8-2-1-5-16-6-8/h3-4,7-8,16H,1-2,5-6H2
• InChIKey: XBMLMPXUXMNGQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine
• IUPAC Traditional name: 3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine
• Synonyms: 3-[6-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]pyridin-3-yl]piperidine

Database IDs

• MDL Number: MFCD08166723
• PubChem SID: 164311832
• PubChem CID: 16226852

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1303349
• LogD (pH = 7.4): -1.135696
• Log P: 1.0594963
• Molar Refractivity: 66.8446 cm^3
• Polarizability: 23.49467 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 1.019

Product Information

• Purity: 95%