7-fluoro-3H-azepine

C6H6FN — CID 147489741

IUPAC7-fluoro-3H-azepine
SMILESFC1=CC=CCC=N1
InChIInChI=1S/C6H6FN/c7-6-4-2-1-3-5-8-6/h1-2,4-5H,3H2
InChIKeyFFGWBPYMDRMCJY-UHFFFAOYSA-N
MW111.12 g/mol
LogP1.83
Rot. Bonds

About 7-fluoro-3H-azepine

7-fluoro-3H-azepine (PubChem CID 147489741) has the molecular formula C6H6FN and a molecular weight of 111.12 g/mol. Its IUPAC name is 7-fluoro-3H-azepine.

Molecular Properties

Compound Name7-fluoro-3H-azepine
PubChem CID147489741
Molecular FormulaC6H6FN
Molecular Weight111.12 g/mol
Exact Mass111.05
IUPAC Name7-fluoro-3H-azepine
SMILESFC1=CC=CCC=N1
InChIInChI=1S/C6H6FN/c7-6-4-2-1-3-5-8-6/h1-2,4-5H,3H2
InChIKeyFFGWBPYMDRMCJY-UHFFFAOYSA-N
XLogP1.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.12
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-fluoro-3H-azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3H-azepine?
The IUPAC name of 7-fluoro-3H-azepine (CID 147489741) is 7-fluoro-3H-azepine.
What is the SMILES notation for 7-fluoro-3H-azepine?
The canonical SMILES for 7-fluoro-3H-azepine is FC1=CC=CCC=N1.
What is the InChIKey of 7-fluoro-3H-azepine?
The InChIKey is FFGWBPYMDRMCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FN/c7-6-4-2-1-3-5-8-6/h1-2,4-5H,3H2.
What are the key properties of 7-fluoro-3H-azepine?
7-fluoro-3H-azepine has a molecular weight of 111.12 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3H-azepine is sourced from PubChem (CID 147489741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).