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

C11H12BrFN2O2 — CID 627331

IUPAC1-(3-bromo-2-fluoro-4-nitrophenyl)piperidine
SMILESO=[N+]([O-])c1ccc(N2CCCCC2)c(F)c1Br
InChIInChI=1S/C11H12BrFN2O2/c12-10-8(15(16)17)4-5-9(11(10)13)14-6-2-1-3-7-14/h4-5H,1-3,6-7H2
InChIKeyRXFOYKZIVHPVNW-UHFFFAOYSA-N
MW303.13 g/mol
LogP3.49
Rot. Bonds2

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

1-(3-bromo-2-fluoro-4-nitrophenyl)piperidine (PubChem CID 627331) has the molecular formula C11H12BrFN2O2 and a molecular weight of 303.13 g/mol. Its IUPAC name is 1-(3-bromo-2-fluoro-4-nitrophenyl)piperidine.

Molecular Properties

Compound Name1-(3-bromo-2-fluoro-4-nitrophenyl)piperidine
PubChem CID627331
Molecular FormulaC11H12BrFN2O2
Molecular Weight303.13 g/mol
Exact Mass302.01
IUPAC Name1-(3-bromo-2-fluoro-4-nitrophenyl)piperidine
SMILESO=[N+]([O-])c1ccc(N2CCCCC2)c(F)c1Br
InChIInChI=1S/C11H12BrFN2O2/c12-10-8(15(16)17)4-5-9(11(10)13)14-6-2-1-3-7-14/h4-5H,1-3,6-7H2
InChIKeyRXFOYKZIVHPVNW-UHFFFAOYSA-N
XLogP3.49
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 53.49
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)piperidine?
The IUPAC name of 1-(3-bromo-2-fluoro-4-nitrophenyl)piperidine (CID 627331) is 1-(3-bromo-2-fluoro-4-nitrophenyl)piperidine.
What is the SMILES notation for 1-(3-bromo-2-fluoro-4-nitrophenyl)piperidine?
The canonical SMILES for 1-(3-bromo-2-fluoro-4-nitrophenyl)piperidine is O=[N+]([O-])c1ccc(N2CCCCC2)c(F)c1Br.
What is the InChIKey of 1-(3-bromo-2-fluoro-4-nitrophenyl)piperidine?
The InChIKey is RXFOYKZIVHPVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O2/c12-10-8(15(16)17)4-5-9(11(10)13)14-6-2-1-3-7-14/h4-5H,1-3,6-7H2.
What are the key properties of 1-(3-bromo-2-fluoro-4-nitrophenyl)piperidine?
1-(3-bromo-2-fluoro-4-nitrophenyl)piperidine has a molecular weight of 303.13 g/mol, XLogP of 3.49, 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)piperidine is sourced from PubChem (CID 627331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).