2-ethyl-2-[2-(trifluoromethoxy)phenyl]azepane

C15H20F3NO — CID 79119088

IUPAC2-ethyl-2-[2-(trifluoromethoxy)phenyl]azepane
SMILESCCC1(c2ccccc2OC(F)(F)F)CCCCCN1
InChIInChI=1S/C15H20F3NO/c1-2-14(10-6-3-7-11-19-14)12-8-4-5-9-13(12)20-15(16,17)18/h4-5,8-9,19H,2-3,6-7,10-11H2,1H3
InChIKeyOEDSOBXCQHHNID-UHFFFAOYSA-N
MW287.32 g/mol
LogP4.35
Rot. Bonds3

About 2-ethyl-2-[2-(trifluoromethoxy)phenyl]azepane

2-ethyl-2-[2-(trifluoromethoxy)phenyl]azepane (PubChem CID 79119088) has the molecular formula C15H20F3NO and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-ethyl-2-[2-(trifluoromethoxy)phenyl]azepane.

Molecular Properties

Compound Name2-ethyl-2-[2-(trifluoromethoxy)phenyl]azepane
PubChem CID79119088
Molecular FormulaC15H20F3NO
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name2-ethyl-2-[2-(trifluoromethoxy)phenyl]azepane
SMILESCCC1(c2ccccc2OC(F)(F)F)CCCCCN1
InChIInChI=1S/C15H20F3NO/c1-2-14(10-6-3-7-11-19-14)12-8-4-5-9-13(12)20-15(16,17)18/h4-5,8-9,19H,2-3,6-7,10-11H2,1H3
InChIKeyOEDSOBXCQHHNID-UHFFFAOYSA-N
XLogP4.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[2-(trifluoromethoxy)phenyl]azepane?
The IUPAC name of 2-ethyl-2-[2-(trifluoromethoxy)phenyl]azepane (CID 79119088) is 2-ethyl-2-[2-(trifluoromethoxy)phenyl]azepane.
What is the SMILES notation for 2-ethyl-2-[2-(trifluoromethoxy)phenyl]azepane?
The canonical SMILES for 2-ethyl-2-[2-(trifluoromethoxy)phenyl]azepane is CCC1(c2ccccc2OC(F)(F)F)CCCCCN1.
What is the InChIKey of 2-ethyl-2-[2-(trifluoromethoxy)phenyl]azepane?
The InChIKey is OEDSOBXCQHHNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO/c1-2-14(10-6-3-7-11-19-14)12-8-4-5-9-13(12)20-15(16,17)18/h4-5,8-9,19H,2-3,6-7,10-11H2,1H3.
What are the key properties of 2-ethyl-2-[2-(trifluoromethoxy)phenyl]azepane?
2-ethyl-2-[2-(trifluoromethoxy)phenyl]azepane has a molecular weight of 287.32 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[2-(trifluoromethoxy)phenyl]azepane is sourced from PubChem (CID 79119088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).