1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone

C16H17F3N2O2 — CID 134801355

IUPAC1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2
InChIInChI=1S/C16H17F3N2O2/c1-11(22)21-7-5-15(6-8-21)10-14(20-23-15)12-3-2-4-13(9-12)16(17,18)19/h2-4,9H,5-8,10H2,1H3
InChIKeyKYOKDDDNMNYIEY-UHFFFAOYSA-N
MW326.32 g/mol
LogP3.21
Rot. Bonds1

About 1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone

1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone (PubChem CID 134801355) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is 1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
PubChem CID134801355
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2
InChIInChI=1S/C16H17F3N2O2/c1-11(22)21-7-5-15(6-8-21)10-14(20-23-15)12-3-2-4-13(9-12)16(17,18)19/h2-4,9H,5-8,10H2,1H3
InChIKeyKYOKDDDNMNYIEY-UHFFFAOYSA-N
XLogP3.21
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone?
The IUPAC name of 1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone (CID 134801355) is 1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone.
What is the SMILES notation for 1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone?
The canonical SMILES for 1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone is CC(=O)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2.
What is the InChIKey of 1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone?
The InChIKey is KYOKDDDNMNYIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-11(22)21-7-5-15(6-8-21)10-14(20-23-15)12-3-2-4-13(9-12)16(17,18)19/h2-4,9H,5-8,10H2,1H3.
What are the key properties of 1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone?
1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone has a molecular weight of 326.32 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone is sourced from PubChem (CID 134801355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).