[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate

C16H13F6NO2 — CID 171092942

IUPAC[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1NCC12C=C(c1ccc(C(F)(F)F)cc1)CC2)C(F)(F)F
InChIInChI=1S/C16H13F6NO2/c17-15(18,19)11-3-1-9(2-4-11)10-5-6-14(7-10)8-23-12(14)25-13(24)16(20,21)22/h1-4,7,12,23H,5-6,8H2
InChIKeyJYNGMABJBAUNHL-UHFFFAOYSA-N
MW365.27 g/mol
LogP3.90
Rot. Bonds2

About [6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate

[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate (PubChem CID 171092942) has the molecular formula C16H13F6NO2 and a molecular weight of 365.27 g/mol. Its IUPAC name is [6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate
PubChem CID171092942
Molecular FormulaC16H13F6NO2
Molecular Weight365.27 g/mol
Exact Mass365.09
IUPAC Name[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1NCC12C=C(c1ccc(C(F)(F)F)cc1)CC2)C(F)(F)F
InChIInChI=1S/C16H13F6NO2/c17-15(18,19)11-3-1-9(2-4-11)10-5-6-14(7-10)8-23-12(14)25-13(24)16(20,21)22/h1-4,7,12,23H,5-6,8H2
InChIKeyJYNGMABJBAUNHL-UHFFFAOYSA-N
XLogP3.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate (CID 171092942) is [6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate is O=C(OC1NCC12C=C(c1ccc(C(F)(F)F)cc1)CC2)C(F)(F)F.
What is the InChIKey of [6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is JYNGMABJBAUNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6NO2/c17-15(18,19)11-3-1-9(2-4-11)10-5-6-14(7-10)8-23-12(14)25-13(24)16(20,21)22/h1-4,7,12,23H,5-6,8H2.
What are the key properties of [6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate?
[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 365.27 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 171092942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).