2,2-dimethyl-4-(5,5,5-trifluoropentanoyl)-6-oxa-4-azaspiro[2.4]heptan-5-one

C12H16F3NO3 — CID 162564933

IUPAC2,2-dimethyl-4-(5,5,5-trifluoropentanoyl)-6-oxa-4-azaspiro[2.4]heptan-5-one
SMILESCC1(C)CC12COC(=O)N2C(=O)CCCC(F)(F)F
InChIInChI=1S/C12H16F3NO3/c1-10(2)6-11(10)7-19-9(18)16(11)8(17)4-3-5-12(13,14)15/h3-7H2,1-2H3
InChIKeyPUUJOHPKUHWAJT-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.87
Rot. Bonds3

About 2,2-dimethyl-4-(5,5,5-trifluoropentanoyl)-6-oxa-4-azaspiro[2.4]heptan-5-one

2,2-dimethyl-4-(5,5,5-trifluoropentanoyl)-6-oxa-4-azaspiro[2.4]heptan-5-one (PubChem CID 162564933) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2,2-dimethyl-4-(5,5,5-trifluoropentanoyl)-6-oxa-4-azaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name2,2-dimethyl-4-(5,5,5-trifluoropentanoyl)-6-oxa-4-azaspiro[2.4]heptan-5-one
PubChem CID162564933
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name2,2-dimethyl-4-(5,5,5-trifluoropentanoyl)-6-oxa-4-azaspiro[2.4]heptan-5-one
SMILESCC1(C)CC12COC(=O)N2C(=O)CCCC(F)(F)F
InChIInChI=1S/C12H16F3NO3/c1-10(2)6-11(10)7-19-9(18)16(11)8(17)4-3-5-12(13,14)15/h3-7H2,1-2H3
InChIKeyPUUJOHPKUHWAJT-UHFFFAOYSA-N
XLogP2.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(5,5,5-trifluoropentanoyl)-6-oxa-4-azaspiro[2.4]heptan-5-one?
The IUPAC name of 2,2-dimethyl-4-(5,5,5-trifluoropentanoyl)-6-oxa-4-azaspiro[2.4]heptan-5-one (CID 162564933) is 2,2-dimethyl-4-(5,5,5-trifluoropentanoyl)-6-oxa-4-azaspiro[2.4]heptan-5-one.
What is the SMILES notation for 2,2-dimethyl-4-(5,5,5-trifluoropentanoyl)-6-oxa-4-azaspiro[2.4]heptan-5-one?
The canonical SMILES for 2,2-dimethyl-4-(5,5,5-trifluoropentanoyl)-6-oxa-4-azaspiro[2.4]heptan-5-one is CC1(C)CC12COC(=O)N2C(=O)CCCC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-4-(5,5,5-trifluoropentanoyl)-6-oxa-4-azaspiro[2.4]heptan-5-one?
The InChIKey is PUUJOHPKUHWAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-10(2)6-11(10)7-19-9(18)16(11)8(17)4-3-5-12(13,14)15/h3-7H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(5,5,5-trifluoropentanoyl)-6-oxa-4-azaspiro[2.4]heptan-5-one?
2,2-dimethyl-4-(5,5,5-trifluoropentanoyl)-6-oxa-4-azaspiro[2.4]heptan-5-one has a molecular weight of 279.26 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(5,5,5-trifluoropentanoyl)-6-oxa-4-azaspiro[2.4]heptan-5-one is sourced from PubChem (CID 162564933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).