1-(1,1-difluoroethylsulfonyl)azepane

C8H15F2NO2S — CID 58122775

IUPAC1-(1,1-difluoroethylsulfonyl)azepane
SMILESCC(F)(F)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C8H15F2NO2S/c1-8(9,10)14(12,13)11-6-4-2-3-5-7-11/h2-7H2,1H3
InChIKeyPQONURAUNRIFHS-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.80
Rot. Bonds2

About 1-(1,1-difluoroethylsulfonyl)azepane

1-(1,1-difluoroethylsulfonyl)azepane (PubChem CID 58122775) has the molecular formula C8H15F2NO2S and a molecular weight of 227.28 g/mol. Its IUPAC name is 1-(1,1-difluoroethylsulfonyl)azepane.

Molecular Properties

Compound Name1-(1,1-difluoroethylsulfonyl)azepane
PubChem CID58122775
Molecular FormulaC8H15F2NO2S
Molecular Weight227.28 g/mol
Exact Mass227.08
IUPAC Name1-(1,1-difluoroethylsulfonyl)azepane
SMILESCC(F)(F)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C8H15F2NO2S/c1-8(9,10)14(12,13)11-6-4-2-3-5-7-11/h2-7H2,1H3
InChIKeyPQONURAUNRIFHS-UHFFFAOYSA-N
XLogP1.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethylsulfonyl)azepane?
The IUPAC name of 1-(1,1-difluoroethylsulfonyl)azepane (CID 58122775) is 1-(1,1-difluoroethylsulfonyl)azepane.
What is the SMILES notation for 1-(1,1-difluoroethylsulfonyl)azepane?
The canonical SMILES for 1-(1,1-difluoroethylsulfonyl)azepane is CC(F)(F)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 1-(1,1-difluoroethylsulfonyl)azepane?
The InChIKey is PQONURAUNRIFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO2S/c1-8(9,10)14(12,13)11-6-4-2-3-5-7-11/h2-7H2,1H3.
What are the key properties of 1-(1,1-difluoroethylsulfonyl)azepane?
1-(1,1-difluoroethylsulfonyl)azepane has a molecular weight of 227.28 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethylsulfonyl)azepane is sourced from PubChem (CID 58122775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).