4-fluoro-2H-azepine

C6H6FN — CID 170977640

IUPAC4-fluoro-2H-azepine
SMILESFC1=CCN=CC=C1
InChIInChI=1S/C6H6FN/c7-6-2-1-4-8-5-3-6/h1-4H,5H2
InChIKeyHCURZDNTWBTHGZ-UHFFFAOYSA-N
MW111.12 g/mol
LogP1.48
Rot. Bonds

About 4-fluoro-2H-azepine

4-fluoro-2H-azepine (PubChem CID 170977640) has the molecular formula C6H6FN and a molecular weight of 111.12 g/mol. Its IUPAC name is 4-fluoro-2H-azepine.

Molecular Properties

Compound Name4-fluoro-2H-azepine
PubChem CID170977640
Molecular FormulaC6H6FN
Molecular Weight111.12 g/mol
Exact Mass111.05
IUPAC Name4-fluoro-2H-azepine
SMILESFC1=CCN=CC=C1
InChIInChI=1S/C6H6FN/c7-6-2-1-4-8-5-3-6/h1-4H,5H2
InChIKeyHCURZDNTWBTHGZ-UHFFFAOYSA-N
XLogP1.48
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 ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-fluoro-2H-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 4-fluoro-2H-azepine?
The IUPAC name of 4-fluoro-2H-azepine (CID 170977640) is 4-fluoro-2H-azepine.
What is the SMILES notation for 4-fluoro-2H-azepine?
The canonical SMILES for 4-fluoro-2H-azepine is FC1=CCN=CC=C1.
What is the InChIKey of 4-fluoro-2H-azepine?
The InChIKey is HCURZDNTWBTHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FN/c7-6-2-1-4-8-5-3-6/h1-4H,5H2.
What are the key properties of 4-fluoro-2H-azepine?
4-fluoro-2H-azepine has a molecular weight of 111.12 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2H-azepine is sourced from PubChem (CID 170977640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).