2-chloro-6-fluoro-4H-azepine

C6H5ClFN — CID 129157598

IUPAC2-chloro-6-fluoro-4H-azepine
SMILESFC1=CCC=C(Cl)N=C1
InChIInChI=1S/C6H5ClFN/c7-6-3-1-2-5(8)4-9-6/h2-4H,1H2
InChIKeyDXCUCBZGNPMFJU-UHFFFAOYSA-N
MW145.56 g/mol
LogP2.39
Rot. Bonds

About 2-chloro-6-fluoro-4H-azepine

2-chloro-6-fluoro-4H-azepine (PubChem CID 129157598) has the molecular formula C6H5ClFN and a molecular weight of 145.56 g/mol. Its IUPAC name is 2-chloro-6-fluoro-4H-azepine.

Molecular Properties

Compound Name2-chloro-6-fluoro-4H-azepine
PubChem CID129157598
Molecular FormulaC6H5ClFN
Molecular Weight145.56 g/mol
Exact Mass145.01
IUPAC Name2-chloro-6-fluoro-4H-azepine
SMILESFC1=CCC=C(Cl)N=C1
InChIInChI=1S/C6H5ClFN/c7-6-3-1-2-5(8)4-9-6/h2-4H,1H2
InChIKeyDXCUCBZGNPMFJU-UHFFFAOYSA-N
XLogP2.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.56
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-4H-azepine?
The IUPAC name of 2-chloro-6-fluoro-4H-azepine (CID 129157598) is 2-chloro-6-fluoro-4H-azepine.
What is the SMILES notation for 2-chloro-6-fluoro-4H-azepine?
The canonical SMILES for 2-chloro-6-fluoro-4H-azepine is FC1=CCC=C(Cl)N=C1.
What is the InChIKey of 2-chloro-6-fluoro-4H-azepine?
The InChIKey is DXCUCBZGNPMFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClFN/c7-6-3-1-2-5(8)4-9-6/h2-4H,1H2.
What are the key properties of 2-chloro-6-fluoro-4H-azepine?
2-chloro-6-fluoro-4H-azepine has a molecular weight of 145.56 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-4H-azepine is sourced from PubChem (CID 129157598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).