3-(piperidin-4-yl)-5-(trifluoromethoxy)-1H-indole

• ChemBase ID: 289722
• Molecular Formular: C14H15F3N2O
• Molecular Mass: 284.2769096
• Monoisotopic Mass: 284.11364777
• SMILES: FC(F)(F)Oc1cc2c([nH]cc2C2CCNCC2)cc1
• Canonical SMILES: FC(Oc1ccc2c(c1)c(c[nH]2)C1CCNCC1)(F)F
• InChI: InChI=1S/C14H15F3N2O/c15-14(16,17)20-10-1-2-13-11(7-10)12(8-19-13)9-3-5-18-6-4-9/h1-2,7-9,18-19H,3-6H2
• InChIKey: XPOVXMCBTDEPDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-4-yl)-5-(trifluoromethoxy)-1H-indole
• IUPAC Traditional name: 3-(piperidin-4-yl)-5-(trifluoromethoxy)-1H-indole
• Synonyms: 3-(Piperidin-4-yl)-5-(trifluoromethoxy)-1H-indole

Database IDs

• CAS Number: 959236-40-9
• PubChem SID: 180675253
• PubChem CID: 22909370

CALCULATED PROPERTIES

• Acid pKa: 17.22204
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3873575
• LogD (pH = 7.4): 1.0619742
• Log P: 3.6081843
• Molar Refractivity: 65.6358 cm^3
• Polarizability: 27.13359 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%