1-(4-fluoro-2-nitrophenyl)-3-methylpiperidine

• ChemBase ID: 22052
• Molecular Formular: C12H15FN2O2
• Molecular Mass: 238.2581032
• Monoisotopic Mass: 238.11175595
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1CC(CCC1)C)F
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C12H15FN2O2/c1-9-3-2-6-14(8-9)11-5-4-10(13)7-12(11)15(16)17/h4-5,7,9H,2-3,6,8H2,1H3
• InChIKey: HFQNWLQOEOPCLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-2-nitrophenyl)-3-methylpiperidine
• IUPAC Traditional name: 1-(4-fluoro-2-nitrophenyl)-3-methylpiperidine
• Synonyms: 1-(4-Fluoro-2-nitrophenyl)-3-methylpiperidine

Database IDs

• MDL Number: MFCD08692445
• PubChem SID: 160985359
• PubChem CID: 44717560

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.379263
• LogD (pH = 7.4): 3.3793142
• Log P: 3.3793147
• Molar Refractivity: 64.6413 cm^3
• Polarizability: 23.36523 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-32°C

Safety Information

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