1-(2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}ethyl)piperazine

• ChemBase ID: 99957
• Molecular Formular: C12H16F3N3O
• Molecular Mass: 275.2701496
• Monoisotopic Mass: 275.12454681
• SMILES: n1c(ccc(c1)C(F)(F)F)OCCN1CCNCC1
• Canonical SMILES: FC(c1ccc(nc1)OCCN1CCNCC1)(F)F
• InChI: InChI=1S/C12H16F3N3O/c13-12(14,15)10-1-2-11(17-9-10)19-8-7-18-5-3-16-4-6-18/h1-2,9,16H,3-8H2
• InChIKey: ZVFRHRVMTKRPPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}ethyl)piperazine
• IUPAC Traditional name: 1-(2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}ethyl)piperazine
• Synonyms: 1-(2-{[5-(Trifluoromethyl)pyridin-2-yl]oxy}ethyl)piperazine

Database IDs

• MDL Number: MFCD09836181
• PubChem SID: 162086203
• PubChem CID: 22393621

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5867952
• LogD (pH = 7.4): -0.26666814
• Log P: 1.5529243
• Molar Refractivity: 65.426 cm^3
• Polarizability: 24.609531 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true