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

C17H15F6NO2 — CID 163218591

IUPAC[6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate
SMILESCc1c(C2=CC3(CC2)CNC3OC(=O)C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C17H15F6NO2/c1-9-11(3-2-4-12(9)16(18,19)20)10-5-6-15(7-10)8-24-13(15)26-14(25)17(21,22)23/h2-4,7,13,24H,5-6,8H2,1H3
InChIKeyTYGIWKJLURGINJ-UHFFFAOYSA-N
MW379.30 g/mol
LogP4.21
Rot. Bonds2

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

[6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate (PubChem CID 163218591) has the molecular formula C17H15F6NO2 and a molecular weight of 379.30 g/mol. Its IUPAC name is [6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate
PubChem CID163218591
Molecular FormulaC17H15F6NO2
Molecular Weight379.30 g/mol
Exact Mass379.10
IUPAC Name[6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate
SMILESCc1c(C2=CC3(CC2)CNC3OC(=O)C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C17H15F6NO2/c1-9-11(3-2-4-12(9)16(18,19)20)10-5-6-15(7-10)8-24-13(15)26-14(25)17(21,22)23/h2-4,7,13,24H,5-6,8H2,1H3
InChIKeyTYGIWKJLURGINJ-UHFFFAOYSA-N
XLogP4.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate (CID 163218591) is [6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate is Cc1c(C2=CC3(CC2)CNC3OC(=O)C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of [6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is TYGIWKJLURGINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6NO2/c1-9-11(3-2-4-12(9)16(18,19)20)10-5-6-15(7-10)8-24-13(15)26-14(25)17(21,22)23/h2-4,7,13,24H,5-6,8H2,1H3.
What are the key properties of [6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate?
[6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 379.30 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 163218591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).