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

C12H14BrFN2O2 — CID 2881906

IUPAC1-(3-bromo-2-fluoro-4-nitrophenyl)azepane
SMILESO=[N+]([O-])c1ccc(N2CCCCCC2)c(F)c1Br
InChIInChI=1S/C12H14BrFN2O2/c13-11-9(16(17)18)5-6-10(12(11)14)15-7-3-1-2-4-8-15/h5-6H,1-4,7-8H2
InChIKeyKOVNGCZLJYHXRD-UHFFFAOYSA-N
MW317.16 g/mol
LogP3.88
Rot. Bonds2

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

1-(3-bromo-2-fluoro-4-nitrophenyl)azepane (PubChem CID 2881906) 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)azepane.

Molecular Properties

Compound Name1-(3-bromo-2-fluoro-4-nitrophenyl)azepane
PubChem CID2881906
Molecular FormulaC12H14BrFN2O2
Molecular Weight317.16 g/mol
Exact Mass316.02
IUPAC Name1-(3-bromo-2-fluoro-4-nitrophenyl)azepane
SMILESO=[N+]([O-])c1ccc(N2CCCCCC2)c(F)c1Br
InChIInChI=1S/C12H14BrFN2O2/c13-11-9(16(17)18)5-6-10(12(11)14)15-7-3-1-2-4-8-15/h5-6H,1-4,7-8H2
InChIKeyKOVNGCZLJYHXRD-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
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)azepane?
The IUPAC name of 1-(3-bromo-2-fluoro-4-nitrophenyl)azepane (CID 2881906) is 1-(3-bromo-2-fluoro-4-nitrophenyl)azepane.
What is the SMILES notation for 1-(3-bromo-2-fluoro-4-nitrophenyl)azepane?
The canonical SMILES for 1-(3-bromo-2-fluoro-4-nitrophenyl)azepane is O=[N+]([O-])c1ccc(N2CCCCCC2)c(F)c1Br.
What is the InChIKey of 1-(3-bromo-2-fluoro-4-nitrophenyl)azepane?
The InChIKey is KOVNGCZLJYHXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O2/c13-11-9(16(17)18)5-6-10(12(11)14)15-7-3-1-2-4-8-15/h5-6H,1-4,7-8H2.
What are the key properties of 1-(3-bromo-2-fluoro-4-nitrophenyl)azepane?
1-(3-bromo-2-fluoro-4-nitrophenyl)azepane has a molecular weight of 317.16 g/mol, XLogP of 3.88, 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)azepane is sourced from PubChem (CID 2881906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).