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

C8H10F3NO2 — CID 59774449

IUPAC1-methyl-4-(2,2,2-trifluoroacetyl)piperidin-3-one
SMILESCN1CCC(C(=O)C(F)(F)F)C(=O)C1
InChIInChI=1S/C8H10F3NO2/c1-12-3-2-5(6(13)4-12)7(14)8(9,10)11/h5H,2-4H2,1H3
InChIKeyUJXIEVLMFYMQNH-UHFFFAOYSA-N
MW209.17 g/mol
LogP0.64
Rot. Bonds1

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

1-methyl-4-(2,2,2-trifluoroacetyl)piperidin-3-one (PubChem CID 59774449) has the molecular formula C8H10F3NO2 and a molecular weight of 209.17 g/mol. Its IUPAC name is 1-methyl-4-(2,2,2-trifluoroacetyl)piperidin-3-one.

Molecular Properties

Compound Name1-methyl-4-(2,2,2-trifluoroacetyl)piperidin-3-one
PubChem CID59774449
Molecular FormulaC8H10F3NO2
Molecular Weight209.17 g/mol
Exact Mass209.07
IUPAC Name1-methyl-4-(2,2,2-trifluoroacetyl)piperidin-3-one
SMILESCN1CCC(C(=O)C(F)(F)F)C(=O)C1
InChIInChI=1S/C8H10F3NO2/c1-12-3-2-5(6(13)4-12)7(14)8(9,10)11/h5H,2-4H2,1H3
InChIKeyUJXIEVLMFYMQNH-UHFFFAOYSA-N
XLogP0.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2,2,2-trifluoroacetyl)piperidin-3-one?
The IUPAC name of 1-methyl-4-(2,2,2-trifluoroacetyl)piperidin-3-one (CID 59774449) is 1-methyl-4-(2,2,2-trifluoroacetyl)piperidin-3-one.
What is the SMILES notation for 1-methyl-4-(2,2,2-trifluoroacetyl)piperidin-3-one?
The canonical SMILES for 1-methyl-4-(2,2,2-trifluoroacetyl)piperidin-3-one is CN1CCC(C(=O)C(F)(F)F)C(=O)C1.
What is the InChIKey of 1-methyl-4-(2,2,2-trifluoroacetyl)piperidin-3-one?
The InChIKey is UJXIEVLMFYMQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO2/c1-12-3-2-5(6(13)4-12)7(14)8(9,10)11/h5H,2-4H2,1H3.
What are the key properties of 1-methyl-4-(2,2,2-trifluoroacetyl)piperidin-3-one?
1-methyl-4-(2,2,2-trifluoroacetyl)piperidin-3-one has a molecular weight of 209.17 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2,2,2-trifluoroacetyl)piperidin-3-one is sourced from PubChem (CID 59774449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).