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

• ChemBase ID: 21959
• Molecular Formular: C11H13FN2O3
• Molecular Mass: 240.2309232
• Monoisotopic Mass: 240.09102051
• SMILES: c1c(ccc(c1F)N1CCC(CC1)O)[N+](=O)[O-]
• Canonical SMILES: OC1CCN(CC1)c1ccc(cc1F)[N+](=O)[O-]
• InChI: InChI=1S/C11H13FN2O3/c12-10-7-8(14(16)17)1-2-11(10)13-5-3-9(15)4-6-13/h1-2,7,9,15H,3-6H2
• InChIKey: OHJPBJCNSVQUJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08692381
• PubChem SID: 160985266
• PubChem CID: 26598221

CALCULATED PROPERTIES

• Acid pKa: 15.177858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4820354
• LogD (pH = 7.4): 1.4820354
• Log P: 1.4820354
• Molar Refractivity: 61.752 cm^3
• Polarizability: 22.2204 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-78°C

Safety Information

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