1-[2-(trifluoromethyl)phenyl]sulfonylazepane

C13H16F3NO2S — CID 697925

IUPAC1-[2-(trifluoromethyl)phenyl]sulfonylazepane
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CCCCCC1
InChIInChI=1S/C13H16F3NO2S/c14-13(15,16)11-7-3-4-8-12(11)20(18,19)17-9-5-1-2-6-10-17/h3-4,7-8H,1-2,5-6,9-10H2
InChIKeyLWBOXKMJOXFAHZ-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.27
Rot. Bonds2

About 1-[2-(trifluoromethyl)phenyl]sulfonylazepane

1-[2-(trifluoromethyl)phenyl]sulfonylazepane (PubChem CID 697925) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)phenyl]sulfonylazepane.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)phenyl]sulfonylazepane
PubChem CID697925
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name1-[2-(trifluoromethyl)phenyl]sulfonylazepane
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CCCCCC1
InChIInChI=1S/C13H16F3NO2S/c14-13(15,16)11-7-3-4-8-12(11)20(18,19)17-9-5-1-2-6-10-17/h3-4,7-8H,1-2,5-6,9-10H2
InChIKeyLWBOXKMJOXFAHZ-UHFFFAOYSA-N
XLogP3.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)phenyl]sulfonylazepane?
The IUPAC name of 1-[2-(trifluoromethyl)phenyl]sulfonylazepane (CID 697925) is 1-[2-(trifluoromethyl)phenyl]sulfonylazepane.
What is the SMILES notation for 1-[2-(trifluoromethyl)phenyl]sulfonylazepane?
The canonical SMILES for 1-[2-(trifluoromethyl)phenyl]sulfonylazepane is O=S(=O)(c1ccccc1C(F)(F)F)N1CCCCCC1.
What is the InChIKey of 1-[2-(trifluoromethyl)phenyl]sulfonylazepane?
The InChIKey is LWBOXKMJOXFAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c14-13(15,16)11-7-3-4-8-12(11)20(18,19)17-9-5-1-2-6-10-17/h3-4,7-8H,1-2,5-6,9-10H2.
What are the key properties of 1-[2-(trifluoromethyl)phenyl]sulfonylazepane?
1-[2-(trifluoromethyl)phenyl]sulfonylazepane has a molecular weight of 307.34 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)phenyl]sulfonylazepane is sourced from PubChem (CID 697925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).