1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine

C12H14BrFN2O2 — CID 3965258

IUPAC1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine
SMILESCC1CCN(c2cc(Br)c([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C12H14BrFN2O2/c1-8-2-4-15(5-3-8)12-6-9(13)11(16(17)18)7-10(12)14/h6-8H,2-5H2,1H3
InChIKeyZIYRGYNGBJITHY-UHFFFAOYSA-N
MW317.16 g/mol
LogP3.73
Rot. Bonds2

About 1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine

1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine (PubChem CID 3965258) has the molecular formula C12H14BrFN2O2 and a molecular weight of 317.16 g/mol. Its IUPAC name is 1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine.

Molecular Properties

Compound Name1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine
PubChem CID3965258
Molecular FormulaC12H14BrFN2O2
Molecular Weight317.16 g/mol
Exact Mass316.02
IUPAC Name1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine
SMILESCC1CCN(c2cc(Br)c([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C12H14BrFN2O2/c1-8-2-4-15(5-3-8)12-6-9(13)11(16(17)18)7-10(12)14/h6-8H,2-5H2,1H3
InChIKeyZIYRGYNGBJITHY-UHFFFAOYSA-N
XLogP3.73
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.16
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine?
The IUPAC name of 1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine (CID 3965258) is 1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine.
What is the SMILES notation for 1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine?
The canonical SMILES for 1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine is CC1CCN(c2cc(Br)c([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of 1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine?
The InChIKey is ZIYRGYNGBJITHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O2/c1-8-2-4-15(5-3-8)12-6-9(13)11(16(17)18)7-10(12)14/h6-8H,2-5H2,1H3.
What are the key properties of 1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine?
1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine has a molecular weight of 317.16 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine is sourced from PubChem (CID 3965258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).