2,7-difluoro-4H-azepine

C6H5F2N — CID 167515084

IUPAC2,7-difluoro-4H-azepine
SMILESFC1=CCC=CC(F)=N1
InChIInChI=1S/C6H5F2N/c7-5-3-1-2-4-6(8)9-5/h1,3-4H,2H2
InChIKeyUBLPEDBWROWENW-UHFFFAOYSA-N
MW129.11 g/mol
LogP2.13
Rot. Bonds

About 2,7-difluoro-4H-azepine

2,7-difluoro-4H-azepine (PubChem CID 167515084) has the molecular formula C6H5F2N and a molecular weight of 129.11 g/mol. Its IUPAC name is 2,7-difluoro-4H-azepine.

Molecular Properties

Compound Name2,7-difluoro-4H-azepine
PubChem CID167515084
Molecular FormulaC6H5F2N
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC Name2,7-difluoro-4H-azepine
SMILESFC1=CCC=CC(F)=N1
InChIInChI=1S/C6H5F2N/c7-5-3-1-2-4-6(8)9-5/h1,3-4H,2H2
InChIKeyUBLPEDBWROWENW-UHFFFAOYSA-N
XLogP2.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.11
LogP ≤ 52.13
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 2,7-difluoro-4H-azepine?
The IUPAC name of 2,7-difluoro-4H-azepine (CID 167515084) is 2,7-difluoro-4H-azepine.
What is the SMILES notation for 2,7-difluoro-4H-azepine?
The canonical SMILES for 2,7-difluoro-4H-azepine is FC1=CCC=CC(F)=N1.
What is the InChIKey of 2,7-difluoro-4H-azepine?
The InChIKey is UBLPEDBWROWENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2N/c7-5-3-1-2-4-6(8)9-5/h1,3-4H,2H2.
What are the key properties of 2,7-difluoro-4H-azepine?
2,7-difluoro-4H-azepine has a molecular weight of 129.11 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-difluoro-4H-azepine is sourced from PubChem (CID 167515084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).