3,7-difluoro-2H-azepine

C6H5F2N — CID 143898404

IUPAC3,7-difluoro-2H-azepine
SMILESFC1=CC=CC(F)=NC1
InChIInChI=1S/C6H5F2N/c7-5-2-1-3-6(8)9-4-5/h1-3H,4H2
InChIKeyXDLAXJFASPVURJ-UHFFFAOYSA-N
MW129.11 g/mol
LogP1.78
Rot. Bonds

About 3,7-difluoro-2H-azepine

3,7-difluoro-2H-azepine (PubChem CID 143898404) has the molecular formula C6H5F2N and a molecular weight of 129.11 g/mol. Its IUPAC name is 3,7-difluoro-2H-azepine.

Molecular Properties

Compound Name3,7-difluoro-2H-azepine
PubChem CID143898404
Molecular FormulaC6H5F2N
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC Name3,7-difluoro-2H-azepine
SMILESFC1=CC=CC(F)=NC1
InChIInChI=1S/C6H5F2N/c7-5-2-1-3-6(8)9-4-5/h1-3H,4H2
InChIKeyXDLAXJFASPVURJ-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,7-difluoro-2H-azepine?
The IUPAC name of 3,7-difluoro-2H-azepine (CID 143898404) is 3,7-difluoro-2H-azepine.
What is the SMILES notation for 3,7-difluoro-2H-azepine?
The canonical SMILES for 3,7-difluoro-2H-azepine is FC1=CC=CC(F)=NC1.
What is the InChIKey of 3,7-difluoro-2H-azepine?
The InChIKey is XDLAXJFASPVURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2N/c7-5-2-1-3-6(8)9-4-5/h1-3H,4H2.
What are the key properties of 3,7-difluoro-2H-azepine?
3,7-difluoro-2H-azepine has a molecular weight of 129.11 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-difluoro-2H-azepine is sourced from PubChem (CID 143898404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).