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

C12H14BrFN2O2 — CID 534733

IUPAC1-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine
SMILESCC1CCN(c2ccc([N+](=O)[O-])c(Br)c2F)CC1
InChIInChI=1S/C12H14BrFN2O2/c1-8-4-6-15(7-5-8)10-3-2-9(16(17)18)11(13)12(10)14/h2-3,8H,4-7H2,1H3
InChIKeyKJONMCCZCFKVIB-UHFFFAOYSA-N
MW317.16 g/mol
LogP3.73
Rot. Bonds2

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

1-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine (PubChem CID 534733) has the molecular formula C12H14BrFN2O2 and a molecular weight of 317.16 g/mol. Its IUPAC name is 1-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine.

Molecular Properties

Compound Name1-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine
PubChem CID534733
Molecular FormulaC12H14BrFN2O2
Molecular Weight317.16 g/mol
Exact Mass316.02
IUPAC Name1-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine
SMILESCC1CCN(c2ccc([N+](=O)[O-])c(Br)c2F)CC1
InChIInChI=1S/C12H14BrFN2O2/c1-8-4-6-15(7-5-8)10-3-2-9(16(17)18)11(13)12(10)14/h2-3,8H,4-7H2,1H3
InChIKeyKJONMCCZCFKVIB-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-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine?
The IUPAC name of 1-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine (CID 534733) is 1-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine.
What is the SMILES notation for 1-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine?
The canonical SMILES for 1-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine is CC1CCN(c2ccc([N+](=O)[O-])c(Br)c2F)CC1.
What is the InChIKey of 1-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine?
The InChIKey is KJONMCCZCFKVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O2/c1-8-4-6-15(7-5-8)10-3-2-9(16(17)18)11(13)12(10)14/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine?
1-(3-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-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperidine is sourced from PubChem (CID 534733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).