4-[4-(trifluoromethyl)phenoxy]azepane

C13H16F3NO — CID 63904061

IUPAC4-[4-(trifluoromethyl)phenoxy]azepane
SMILESFC(F)(F)c1ccc(OC2CCCNCC2)cc1
InChIInChI=1S/C13H16F3NO/c14-13(15,16)10-3-5-12(6-4-10)18-11-2-1-8-17-9-7-11/h3-6,11,17H,1-2,7-9H2
InChIKeyYODSORPHLXGFIE-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.23
Rot. Bonds2

About 4-[4-(trifluoromethyl)phenoxy]azepane

4-[4-(trifluoromethyl)phenoxy]azepane (PubChem CID 63904061) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)phenoxy]azepane.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)phenoxy]azepane
PubChem CID63904061
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name4-[4-(trifluoromethyl)phenoxy]azepane
SMILESFC(F)(F)c1ccc(OC2CCCNCC2)cc1
InChIInChI=1S/C13H16F3NO/c14-13(15,16)10-3-5-12(6-4-10)18-11-2-1-8-17-9-7-11/h3-6,11,17H,1-2,7-9H2
InChIKeyYODSORPHLXGFIE-UHFFFAOYSA-N
XLogP3.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)phenoxy]azepane?
The IUPAC name of 4-[4-(trifluoromethyl)phenoxy]azepane (CID 63904061) is 4-[4-(trifluoromethyl)phenoxy]azepane.
What is the SMILES notation for 4-[4-(trifluoromethyl)phenoxy]azepane?
The canonical SMILES for 4-[4-(trifluoromethyl)phenoxy]azepane is FC(F)(F)c1ccc(OC2CCCNCC2)cc1.
What is the InChIKey of 4-[4-(trifluoromethyl)phenoxy]azepane?
The InChIKey is YODSORPHLXGFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c14-13(15,16)10-3-5-12(6-4-10)18-11-2-1-8-17-9-7-11/h3-6,11,17H,1-2,7-9H2.
What are the key properties of 4-[4-(trifluoromethyl)phenoxy]azepane?
4-[4-(trifluoromethyl)phenoxy]azepane has a molecular weight of 259.27 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)phenoxy]azepane is sourced from PubChem (CID 63904061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).