4-methyl-1-(piperidin-4-yl)piperidine; trifluoroacetic acid

• ChemBase ID: 11636
• Molecular Formular: C13H23F3N2O2
• Molecular Mass: 296.3291296
• Monoisotopic Mass: 296.17116265
• SMILES: N1(C2CCNCC2)CCC(CC1)C.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.CC1CCN(CC1)C1CCNCC1
• InChI: InChI=1S/C11H22N2.C2HF3O2/c1-10-4-8-13(9-5-10)11-2-6-12-7-3-11;3-2(4,5)1(6)7/h10-12H,2-9H2,1H3;(H,6,7)
• InChIKey: LKIRVPAIUDLFQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-(piperidin-4-yl)piperidine; trifluoroacetic acid
• IUPAC Traditional name: 4-methyl-1-(piperidin-4-yl)piperidine; trifluoroacetic acid
• Synonyms: 4-Methyl-[1,4']bipiperidinyl trifluoroacetate

Database IDs

• MDL Number: MFCD06800998
• PubChem SID: 160974943
• PubChem CID: 45074783

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.96307
• LogD (pH = 7.4): -2.910813
• Log P: 0.9713129
• Molar Refractivity: 56.8351 cm^3
• Polarizability: 22.610828 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false