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

• ChemBase ID: 22163
• Molecular Formular: C12H13F3N2O3
• Molecular Mass: 290.2384296
• Monoisotopic Mass: 290.08782695
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1CCC(CC1)O)C(F)(F)F
• Canonical SMILES: OC1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O3/c13-12(14,15)8-1-2-10(11(7-8)17(19)20)16-5-3-9(18)4-6-16/h1-2,7,9,18H,3-6H2
• InChIKey: YCLQAAVUHAWJKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04219156
• PubChem SID: 160985470
• PubChem CID: 2952693

CALCULATED PROPERTIES

• Acid pKa: 15.177859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2171714
• LogD (pH = 7.4): 2.2171817
• Log P: 2.217182
• Molar Refractivity: 67.5093 cm^3
• Polarizability: 23.78087 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false