2,7-dibromo-5-fluoro-4H-azepine

C6H4Br2FN — CID 163705242

IUPAC2,7-dibromo-5-fluoro-4H-azepine
SMILESFC1=CC(Br)=NC(Br)=CC1
InChIInChI=1S/C6H4Br2FN/c7-5-2-1-4(9)3-6(8)10-5/h2-3H,1H2
InChIKeyKEMUGWJZWQMWQR-UHFFFAOYSA-N
MW268.91 g/mol
LogP3.27
Rot. Bonds

About 2,7-dibromo-5-fluoro-4H-azepine

2,7-dibromo-5-fluoro-4H-azepine (PubChem CID 163705242) has the molecular formula C6H4Br2FN and a molecular weight of 268.91 g/mol. Its IUPAC name is 2,7-dibromo-5-fluoro-4H-azepine.

Molecular Properties

Compound Name2,7-dibromo-5-fluoro-4H-azepine
PubChem CID163705242
Molecular FormulaC6H4Br2FN
Molecular Weight268.91 g/mol
Exact Mass266.87
IUPAC Name2,7-dibromo-5-fluoro-4H-azepine
SMILESFC1=CC(Br)=NC(Br)=CC1
InChIInChI=1S/C6H4Br2FN/c7-5-2-1-4(9)3-6(8)10-5/h2-3H,1H2
InChIKeyKEMUGWJZWQMWQR-UHFFFAOYSA-N
XLogP3.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.91
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

7-bromo-4-fluoro-4H-azepine
CID 143189914

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-5-fluoro-4H-azepine?
The IUPAC name of 2,7-dibromo-5-fluoro-4H-azepine (CID 163705242) is 2,7-dibromo-5-fluoro-4H-azepine.
What is the SMILES notation for 2,7-dibromo-5-fluoro-4H-azepine?
The canonical SMILES for 2,7-dibromo-5-fluoro-4H-azepine is FC1=CC(Br)=NC(Br)=CC1.
What is the InChIKey of 2,7-dibromo-5-fluoro-4H-azepine?
The InChIKey is KEMUGWJZWQMWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Br2FN/c7-5-2-1-4(9)3-6(8)10-5/h2-3H,1H2.
What are the key properties of 2,7-dibromo-5-fluoro-4H-azepine?
2,7-dibromo-5-fluoro-4H-azepine has a molecular weight of 268.91 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-5-fluoro-4H-azepine is sourced from PubChem (CID 163705242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).