4-ethyl-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one

C14H22F3N3O2 — CID 97495686

IUPAC4-ethyl-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCCN1CCN(C)C2(CCN(C(=O)CC(F)(F)F)CC2)C1=O
InChIInChI=1S/C14H22F3N3O2/c1-3-19-9-8-18(2)13(12(19)22)4-6-20(7-5-13)11(21)10-14(15,16)17/h3-10H2,1-2H3
InChIKeyFFPXTSZBXOFADL-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.09
Rot. Bonds2

About 4-ethyl-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one

4-ethyl-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97495686) has the molecular formula C14H22F3N3O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 4-ethyl-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name4-ethyl-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97495686
Molecular FormulaC14H22F3N3O2
Molecular Weight321.34 g/mol
Exact Mass321.17
IUPAC Name4-ethyl-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCCN1CCN(C)C2(CCN(C(=O)CC(F)(F)F)CC2)C1=O
InChIInChI=1S/C14H22F3N3O2/c1-3-19-9-8-18(2)13(12(19)22)4-6-20(7-5-13)11(21)10-14(15,16)17/h3-10H2,1-2H3
InChIKeyFFPXTSZBXOFADL-UHFFFAOYSA-N
XLogP1.09
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 4-ethyl-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97495686) is 4-ethyl-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 4-ethyl-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 4-ethyl-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one is CCN1CCN(C)C2(CCN(C(=O)CC(F)(F)F)CC2)C1=O.
What is the InChIKey of 4-ethyl-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is FFPXTSZBXOFADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O2/c1-3-19-9-8-18(2)13(12(19)22)4-6-20(7-5-13)11(21)10-14(15,16)17/h3-10H2,1-2H3.
What are the key properties of 4-ethyl-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
4-ethyl-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 321.34 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-methyl-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97495686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).