3-methyl-1-(2,2,2-trifluoroacetyl)piperidin-4-one

C8H10F3NO2 — CID 22728862

IUPAC3-methyl-1-(2,2,2-trifluoroacetyl)piperidin-4-one
SMILESCC1CN(C(=O)C(F)(F)F)CCC1=O
InChIInChI=1S/C8H10F3NO2/c1-5-4-12(3-2-6(5)13)7(14)8(9,10)11/h5H,2-4H2,1H3
InChIKeyOWJUQJXRGMLUPG-UHFFFAOYSA-N
MW209.17 g/mol
LogP0.99
Rot. Bonds

About 3-methyl-1-(2,2,2-trifluoroacetyl)piperidin-4-one

3-methyl-1-(2,2,2-trifluoroacetyl)piperidin-4-one (PubChem CID 22728862) has the molecular formula C8H10F3NO2 and a molecular weight of 209.17 g/mol. Its IUPAC name is 3-methyl-1-(2,2,2-trifluoroacetyl)piperidin-4-one.

Molecular Properties

Compound Name3-methyl-1-(2,2,2-trifluoroacetyl)piperidin-4-one
PubChem CID22728862
Molecular FormulaC8H10F3NO2
Molecular Weight209.17 g/mol
Exact Mass209.07
IUPAC Name3-methyl-1-(2,2,2-trifluoroacetyl)piperidin-4-one
SMILESCC1CN(C(=O)C(F)(F)F)CCC1=O
InChIInChI=1S/C8H10F3NO2/c1-5-4-12(3-2-6(5)13)7(14)8(9,10)11/h5H,2-4H2,1H3
InChIKeyOWJUQJXRGMLUPG-UHFFFAOYSA-N
XLogP0.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,2,2-trifluoroacetyl)piperidin-4-one?
The IUPAC name of 3-methyl-1-(2,2,2-trifluoroacetyl)piperidin-4-one (CID 22728862) is 3-methyl-1-(2,2,2-trifluoroacetyl)piperidin-4-one.
What is the SMILES notation for 3-methyl-1-(2,2,2-trifluoroacetyl)piperidin-4-one?
The canonical SMILES for 3-methyl-1-(2,2,2-trifluoroacetyl)piperidin-4-one is CC1CN(C(=O)C(F)(F)F)CCC1=O.
What is the InChIKey of 3-methyl-1-(2,2,2-trifluoroacetyl)piperidin-4-one?
The InChIKey is OWJUQJXRGMLUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO2/c1-5-4-12(3-2-6(5)13)7(14)8(9,10)11/h5H,2-4H2,1H3.
What are the key properties of 3-methyl-1-(2,2,2-trifluoroacetyl)piperidin-4-one?
3-methyl-1-(2,2,2-trifluoroacetyl)piperidin-4-one has a molecular weight of 209.17 g/mol, XLogP of 0.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,2,2-trifluoroacetyl)piperidin-4-one is sourced from PubChem (CID 22728862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).