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

C11H13BrFN3O2 — CID 2881835

IUPAC1-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(Br)c2F)CC1
InChIInChI=1S/C11H13BrFN3O2/c1-14-4-6-15(7-5-14)9-3-2-8(16(17)18)10(12)11(9)13/h2-3H,4-7H2,1H3
InChIKeyNMFIYLCTVJBENN-UHFFFAOYSA-N
MW318.15 g/mol
LogP2.25
Rot. Bonds2

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

1-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine (PubChem CID 2881835) has the molecular formula C11H13BrFN3O2 and a molecular weight of 318.15 g/mol. Its IUPAC name is 1-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine
PubChem CID2881835
Molecular FormulaC11H13BrFN3O2
Molecular Weight318.15 g/mol
Exact Mass317.02
IUPAC Name1-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(Br)c2F)CC1
InChIInChI=1S/C11H13BrFN3O2/c1-14-4-6-15(7-5-14)9-3-2-8(16(17)18)10(12)11(9)13/h2-3H,4-7H2,1H3
InChIKeyNMFIYLCTVJBENN-UHFFFAOYSA-N
XLogP2.25
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylpiperazine?
The IUPAC name of 1-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine (CID 2881835) is 1-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine.
What is the SMILES notation for 1-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine?
The canonical SMILES for 1-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine is CN1CCN(c2ccc([N+](=O)[O-])c(Br)c2F)CC1.
What is the InChIKey of 1-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine?
The InChIKey is NMFIYLCTVJBENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN3O2/c1-14-4-6-15(7-5-14)9-3-2-8(16(17)18)10(12)11(9)13/h2-3H,4-7H2,1H3.
What are the key properties of 1-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine?
1-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine has a molecular weight of 318.15 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine is sourced from PubChem (CID 2881835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).