ethyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate hydrochloride

• ChemBase ID: 53740
• Molecular Formular: C15H20ClFN2O4
• Molecular Mass: 346.7817032
• Monoisotopic Mass: 346.10956303
• SMILES: c1([N+](=O)[O-])c(N2CCC(C(=O)OCC)CC2)cc(c(c1)F)C.Cl
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1cc(C)c(cc1[N+](=O)[O-])F.Cl
• InChI: InChI=1S/C15H19FN2O4.ClH/c1-3-22-15(19)11-4-6-17(7-5-11)13-8-10(2)12(16)9-14(13)18(20)21;/h8-9,11H,3-7H2,1-2H3;1H
• InChIKey: PYAINGQIYTYMTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate hydrochloride
• Synonyms: Ethyl 1-(4-fluoro-5-methyl-2-nitrophenyl)-piperidine-4-carboxylate hydrochloride; ethyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD18157660
• PubChem SID: 162058503
• PubChem CID: 53396461

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2531483
• LogD (pH = 7.4): 3.253209
• Log P: 3.2532098
• Molar Refractivity: 80.9685 cm^3
• Polarizability: 29.649557 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 145 °C; 142-145°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%