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

• ChemBase ID: 22048
• Molecular Formular: C12H15FN2O2
• Molecular Mass: 238.2581032
• Monoisotopic Mass: 238.11175595
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1CCC(CC1)C)F
• Canonical SMILES: CC1CCN(CC1)c1ccc(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C12H15FN2O2/c1-9-4-6-14(7-5-9)11-3-2-10(13)8-12(11)15(16)17/h2-3,8-9H,4-7H2,1H3
• InChIKey: KVHJDSGIKFSVJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03144152
• PubChem SID: 160985355
• PubChem CID: 2915275

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.301326
• LogD (pH = 7.4): 3.3013606
• Log P: 3.301361
• Molar Refractivity: 64.7183 cm^3
• Polarizability: 23.36524 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-35°C

Safety Information

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