1-[2-nitro-5-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase ID: 290238
• Molecular Formular: C12H13F3N2O3
• Molecular Mass: 290.2384296
• Monoisotopic Mass: 290.08782695
• SMILES: OC1CCN(c2cc(C(F)(F)F)ccc2[N+](=O)[O-])CC1
• Canonical SMILES: OC1CCN(CC1)c1cc(ccc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O3/c13-12(14,15)8-1-2-10(17(19)20)11(7-8)16-5-3-9(18)4-6-16/h1-2,7,9,18H,3-6H2
• InChIKey: ILFAFEMBDFFPRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-nitro-5-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC Traditional name: 1-[2-nitro-5-(trifluoromethyl)phenyl]piperidin-4-ol
• Synonyms: 1-(2-Nitro-5-(trifluoromethyl)phenyl)piperidin-4-ol

Database IDs

• CAS Number: 1072944-51-4
• PubChem SID: 180675769
• PubChem CID: 46739135

CALCULATED PROPERTIES

• Acid pKa: 15.1778555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2171786
• LogD (pH = 7.4): 2.217182
• Log P: 2.217182
• Molar Refractivity: 66.5051 cm^3
• Polarizability: 23.780807 Å^3
• Polar Surface Area: 66.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%