2-fluoro-1H-azepine

C6H6FN — CID 151561211

IUPAC2-fluoro-1H-azepine
SMILESFC1=CC=CC=CN1
InChIInChI=1S/C6H6FN/c7-6-4-2-1-3-5-8-6/h1-5,8H
InChIKeyQCMQEOVQBXWNJN-UHFFFAOYSA-N
MW111.12 g/mol
LogP1.47
Rot. Bonds

About 2-fluoro-1H-azepine

2-fluoro-1H-azepine (PubChem CID 151561211) has the molecular formula C6H6FN and a molecular weight of 111.12 g/mol. Its IUPAC name is 2-fluoro-1H-azepine.

Molecular Properties

Compound Name2-fluoro-1H-azepine
PubChem CID151561211
Molecular FormulaC6H6FN
Molecular Weight111.12 g/mol
Exact Mass111.05
IUPAC Name2-fluoro-1H-azepine
SMILESFC1=CC=CC=CN1
InChIInChI=1S/C6H6FN/c7-6-4-2-1-3-5-8-6/h1-5,8H
InChIKeyQCMQEOVQBXWNJN-UHFFFAOYSA-N
XLogP1.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.12
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-fluoro-1H-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 2-fluoro-1H-azepine?
The IUPAC name of 2-fluoro-1H-azepine (CID 151561211) is 2-fluoro-1H-azepine.
What is the SMILES notation for 2-fluoro-1H-azepine?
The canonical SMILES for 2-fluoro-1H-azepine is FC1=CC=CC=CN1.
What is the InChIKey of 2-fluoro-1H-azepine?
The InChIKey is QCMQEOVQBXWNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FN/c7-6-4-2-1-3-5-8-6/h1-5,8H.
What are the key properties of 2-fluoro-1H-azepine?
2-fluoro-1H-azepine has a molecular weight of 111.12 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1H-azepine is sourced from PubChem (CID 151561211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).