1-(4,4,4-trifluorobutylsulfonyl)azepane

C10H18F3NO2S — CID 82903250

IUPAC1-(4,4,4-trifluorobutylsulfonyl)azepane
SMILESO=S(=O)(CCCC(F)(F)F)N1CCCCCC1
InChIInChI=1S/C10H18F3NO2S/c11-10(12,13)6-5-9-17(15,16)14-7-3-1-2-4-8-14/h1-9H2
InChIKeyCWMYABWFHGUCCS-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.53
Rot. Bonds4

About 1-(4,4,4-trifluorobutylsulfonyl)azepane

1-(4,4,4-trifluorobutylsulfonyl)azepane (PubChem CID 82903250) has the molecular formula C10H18F3NO2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutylsulfonyl)azepane.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutylsulfonyl)azepane
PubChem CID82903250
Molecular FormulaC10H18F3NO2S
Molecular Weight273.32 g/mol
Exact Mass273.10
IUPAC Name1-(4,4,4-trifluorobutylsulfonyl)azepane
SMILESO=S(=O)(CCCC(F)(F)F)N1CCCCCC1
InChIInChI=1S/C10H18F3NO2S/c11-10(12,13)6-5-9-17(15,16)14-7-3-1-2-4-8-14/h1-9H2
InChIKeyCWMYABWFHGUCCS-UHFFFAOYSA-N
XLogP2.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutylsulfonyl)azepane?
The IUPAC name of 1-(4,4,4-trifluorobutylsulfonyl)azepane (CID 82903250) is 1-(4,4,4-trifluorobutylsulfonyl)azepane.
What is the SMILES notation for 1-(4,4,4-trifluorobutylsulfonyl)azepane?
The canonical SMILES for 1-(4,4,4-trifluorobutylsulfonyl)azepane is O=S(=O)(CCCC(F)(F)F)N1CCCCCC1.
What is the InChIKey of 1-(4,4,4-trifluorobutylsulfonyl)azepane?
The InChIKey is CWMYABWFHGUCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2S/c11-10(12,13)6-5-9-17(15,16)14-7-3-1-2-4-8-14/h1-9H2.
What are the key properties of 1-(4,4,4-trifluorobutylsulfonyl)azepane?
1-(4,4,4-trifluorobutylsulfonyl)azepane has a molecular weight of 273.32 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutylsulfonyl)azepane is sourced from PubChem (CID 82903250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).