1-(piperidin-4-yl)-1H-indole; trifluoroacetic acid

• ChemBase ID: 63690
• Molecular Formular: C15H17F3N2O2
• Molecular Mass: 314.3028896
• Monoisotopic Mass: 314.12421245
• SMILES: OC(=O)C(F)(F)F.C1C(n2ccc3c2cccc3)CCNC1
• Canonical SMILES: N1CCC(CC1)n1ccc2c1cccc2.OC(=O)C(F)(F)F
• InChI: InChI=1S/C13H16N2.C2HF3O2/c1-2-4-13-11(3-1)7-10-15(13)12-5-8-14-9-6-12;3-2(4,5)1(6)7/h1-4,7,10,12,14H,5-6,8-9H2;(H,6,7)
• InChIKey: QAZQNIMLSCKVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-yl)-1H-indole; trifluoroacetic acid
• IUPAC Traditional name: 1-(piperidin-4-yl)indole; trifluoroacetic acid
• Synonyms: 1-(Piperidin-4-yl)-1H-indole trifluoroacetate

Database IDs

• CAS Number: 1198286-07-5
• MDL Number: MFCD12912602
• PubChem SID: 162029429
• PubChem CID: 49760078

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2850691
• LogD (pH = 7.4): -0.6729606
• Log P: 1.939442
• Molar Refractivity: 62.1976 cm^3
• Polarizability: 25.560064 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%