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

• ChemBase ID: 22051
• Molecular Formular: C12H16ClFN2O2
• Molecular Mass: 274.7190432
• Monoisotopic Mass: 274.08843366
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1C(CCCC1)C)F.Cl
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])N1CCCCC1C.Cl
• InChI: InChI=1S/C12H15FN2O2.ClH/c1-9-4-2-3-7-14(9)11-6-5-10(13)8-12(11)15(16)17;/h5-6,8-9H,2-4,7H2,1H3;1H
• InChIKey: YDABYAZAEDSMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08692444
• PubChem SID: 160985358
• PubChem CID: 44717462

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.430887
• LogD (pH = 7.4): 3.4309165
• Log P: 3.430917
• Molar Refractivity: 64.5885 cm^3
• Polarizability: 23.36511 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-138°C

Safety Information

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