1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylazepane

C13H15F4NO2S — CID 10734833

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylazepane
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1F)N1CCCCCC1
InChIInChI=1S/C13H15F4NO2S/c14-11-6-5-10(13(15,16)17)9-12(11)21(19,20)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8H2
InChIKeyUDEWYLZZKIKYAW-UHFFFAOYSA-N
MW325.33 g/mol
LogP3.41
Rot. Bonds2

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylazepane

1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylazepane (PubChem CID 10734833) has the molecular formula C13H15F4NO2S and a molecular weight of 325.33 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylazepane.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylazepane
PubChem CID10734833
Molecular FormulaC13H15F4NO2S
Molecular Weight325.33 g/mol
Exact Mass325.08
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylazepane
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1F)N1CCCCCC1
InChIInChI=1S/C13H15F4NO2S/c14-11-6-5-10(13(15,16)17)9-12(11)21(19,20)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8H2
InChIKeyUDEWYLZZKIKYAW-UHFFFAOYSA-N
XLogP3.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylazepane?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylazepane (CID 10734833) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylazepane.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylazepane?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylazepane is O=S(=O)(c1cc(C(F)(F)F)ccc1F)N1CCCCCC1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylazepane?
The InChIKey is UDEWYLZZKIKYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO2S/c14-11-6-5-10(13(15,16)17)9-12(11)21(19,20)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8H2.
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylazepane?
1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylazepane has a molecular weight of 325.33 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylazepane is sourced from PubChem (CID 10734833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).