7,7-bis(difluoroamino)azepan-2-one

C6H9F4N3O — CID 23234908

IUPAC7,7-bis(difluoroamino)azepan-2-one
SMILESO=C1CCCCC(N(F)F)(N(F)F)N1
InChIInChI=1S/C6H9F4N3O/c7-12(8)6(13(9)10)4-2-1-3-5(14)11-6/h1-4H2,(H,11,14)
InChIKeySDNDANHUDYYVLR-UHFFFAOYSA-N
MW215.15 g/mol
LogP1.47
Rot. Bonds2

About 7,7-bis(difluoroamino)azepan-2-one

7,7-bis(difluoroamino)azepan-2-one (PubChem CID 23234908) has the molecular formula C6H9F4N3O and a molecular weight of 215.15 g/mol. Its IUPAC name is 7,7-bis(difluoroamino)azepan-2-one.

Molecular Properties

Compound Name7,7-bis(difluoroamino)azepan-2-one
PubChem CID23234908
Molecular FormulaC6H9F4N3O
Molecular Weight215.15 g/mol
Exact Mass215.07
IUPAC Name7,7-bis(difluoroamino)azepan-2-one
SMILESO=C1CCCCC(N(F)F)(N(F)F)N1
InChIInChI=1S/C6H9F4N3O/c7-12(8)6(13(9)10)4-2-1-3-5(14)11-6/h1-4H2,(H,11,14)
InChIKeySDNDANHUDYYVLR-UHFFFAOYSA-N
XLogP1.47
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.15
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7-bis(difluoroamino)azepan-2-one?
The IUPAC name of 7,7-bis(difluoroamino)azepan-2-one (CID 23234908) is 7,7-bis(difluoroamino)azepan-2-one.
What is the SMILES notation for 7,7-bis(difluoroamino)azepan-2-one?
The canonical SMILES for 7,7-bis(difluoroamino)azepan-2-one is O=C1CCCCC(N(F)F)(N(F)F)N1.
What is the InChIKey of 7,7-bis(difluoroamino)azepan-2-one?
The InChIKey is SDNDANHUDYYVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F4N3O/c7-12(8)6(13(9)10)4-2-1-3-5(14)11-6/h1-4H2,(H,11,14).
What are the key properties of 7,7-bis(difluoroamino)azepan-2-one?
7,7-bis(difluoroamino)azepan-2-one has a molecular weight of 215.15 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-bis(difluoroamino)azepan-2-one is sourced from PubChem (CID 23234908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).