1-(4-fluoro-2-nitrophenyl)piperidine

• ChemBase ID: 22049
• Molecular Formular: C11H13FN2O2
• Molecular Mass: 224.2315232
• Monoisotopic Mass: 224.09610589
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1CCCCC1)F
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])N1CCCCC1
• InChI: InChI=1S/C11H13FN2O2/c12-9-4-5-10(11(8-9)14(15)16)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2
• InChIKey: YSBDMNNCMGUEAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 719-70-0
• MDL Number: MFCD00798370
• PubChem SID: 160985356
• PubChem CID: 2737434

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0143106
• LogD (pH = 7.4): 3.0143416
• Log P: 3.0143418
• Molar Refractivity: 60.1697 cm^3
• Polarizability: 21.539448 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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