1-(difluoromethylsulfonyl)azepane

C7H13F2NO2S — CID 58435955

IUPAC1-(difluoromethylsulfonyl)azepane
SMILESO=S(=O)(C(F)F)N1CCCCCC1
InChIInChI=1S/C7H13F2NO2S/c8-7(9)13(11,12)10-5-3-1-2-4-6-10/h7H,1-6H2
InChIKeyLTPADAALONDBCJ-UHFFFAOYSA-N
MW213.25 g/mol
LogP1.41
Rot. Bonds2

About 1-(difluoromethylsulfonyl)azepane

1-(difluoromethylsulfonyl)azepane (PubChem CID 58435955) has the molecular formula C7H13F2NO2S and a molecular weight of 213.25 g/mol. Its IUPAC name is 1-(difluoromethylsulfonyl)azepane.

Molecular Properties

Compound Name1-(difluoromethylsulfonyl)azepane
PubChem CID58435955
Molecular FormulaC7H13F2NO2S
Molecular Weight213.25 g/mol
Exact Mass213.06
IUPAC Name1-(difluoromethylsulfonyl)azepane
SMILESO=S(=O)(C(F)F)N1CCCCCC1
InChIInChI=1S/C7H13F2NO2S/c8-7(9)13(11,12)10-5-3-1-2-4-6-10/h7H,1-6H2
InChIKeyLTPADAALONDBCJ-UHFFFAOYSA-N
XLogP1.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfonyl)azepane?
The IUPAC name of 1-(difluoromethylsulfonyl)azepane (CID 58435955) is 1-(difluoromethylsulfonyl)azepane.
What is the SMILES notation for 1-(difluoromethylsulfonyl)azepane?
The canonical SMILES for 1-(difluoromethylsulfonyl)azepane is O=S(=O)(C(F)F)N1CCCCCC1.
What is the InChIKey of 1-(difluoromethylsulfonyl)azepane?
The InChIKey is LTPADAALONDBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO2S/c8-7(9)13(11,12)10-5-3-1-2-4-6-10/h7H,1-6H2.
What are the key properties of 1-(difluoromethylsulfonyl)azepane?
1-(difluoromethylsulfonyl)azepane has a molecular weight of 213.25 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonyl)azepane is sourced from PubChem (CID 58435955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).