1-(4-fluoro-2-nitrophenyl)piperidin-4-ol

• ChemBase ID: 22066
• Molecular Formular: C11H13FN2O3
• Molecular Mass: 240.2309232
• Monoisotopic Mass: 240.09102051
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])N1CCC(CC1)O)F
• Canonical SMILES: OC1CCN(CC1)c1ccc(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C11H13FN2O3/c12-8-1-2-10(11(7-8)14(16)17)13-5-3-9(15)4-6-13/h1-2,7,9,15H,3-6H2
• InChIKey: UOPYYFRFTXJMNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-2-nitrophenyl)piperidin-4-ol
• IUPAC Traditional name: 1-(4-fluoro-2-nitrophenyl)piperidin-4-ol
• Synonyms: 1-(4-Fluoro-2-nitrophenyl)piperidin-4-ol

Database IDs

• MDL Number: MFCD08692453
• PubChem SID: 160985373
• PubChem CID: 26597344

CALCULATED PROPERTIES

• Acid pKa: 15.177859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4820236
• LogD (pH = 7.4): 1.4820353
• Log P: 1.4820354
• Molar Refractivity: 61.752 cm^3
• Polarizability: 22.222048 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-104°C

Safety Information

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