5,5-dimethyl-1-(2,2,2-trifluoro-1-phenylethyl)pyrazolidin-3-one

C13H15F3N2O — CID 75288558

IUPAC5,5-dimethyl-1-(2,2,2-trifluoro-1-phenylethyl)pyrazolidin-3-one
SMILESCC1(C)CC(=O)NN1C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H15F3N2O/c1-12(2)8-10(19)17-18(12)11(13(14,15)16)9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3,(H,17,19)
InChIKeyXVNOUKZWAPQHOK-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.81
Rot. Bonds2

About 5,5-dimethyl-1-(2,2,2-trifluoro-1-phenylethyl)pyrazolidin-3-one

5,5-dimethyl-1-(2,2,2-trifluoro-1-phenylethyl)pyrazolidin-3-one (PubChem CID 75288558) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 5,5-dimethyl-1-(2,2,2-trifluoro-1-phenylethyl)pyrazolidin-3-one.

Molecular Properties

Compound Name5,5-dimethyl-1-(2,2,2-trifluoro-1-phenylethyl)pyrazolidin-3-one
PubChem CID75288558
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name5,5-dimethyl-1-(2,2,2-trifluoro-1-phenylethyl)pyrazolidin-3-one
SMILESCC1(C)CC(=O)NN1C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H15F3N2O/c1-12(2)8-10(19)17-18(12)11(13(14,15)16)9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3,(H,17,19)
InChIKeyXVNOUKZWAPQHOK-UHFFFAOYSA-N
XLogP2.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-(2,2,2-trifluoro-1-phenylethyl)pyrazolidin-3-one?
The IUPAC name of 5,5-dimethyl-1-(2,2,2-trifluoro-1-phenylethyl)pyrazolidin-3-one (CID 75288558) is 5,5-dimethyl-1-(2,2,2-trifluoro-1-phenylethyl)pyrazolidin-3-one.
What is the SMILES notation for 5,5-dimethyl-1-(2,2,2-trifluoro-1-phenylethyl)pyrazolidin-3-one?
The canonical SMILES for 5,5-dimethyl-1-(2,2,2-trifluoro-1-phenylethyl)pyrazolidin-3-one is CC1(C)CC(=O)NN1C(c1ccccc1)C(F)(F)F.
What is the InChIKey of 5,5-dimethyl-1-(2,2,2-trifluoro-1-phenylethyl)pyrazolidin-3-one?
The InChIKey is XVNOUKZWAPQHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-12(2)8-10(19)17-18(12)11(13(14,15)16)9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3,(H,17,19).
What are the key properties of 5,5-dimethyl-1-(2,2,2-trifluoro-1-phenylethyl)pyrazolidin-3-one?
5,5-dimethyl-1-(2,2,2-trifluoro-1-phenylethyl)pyrazolidin-3-one has a molecular weight of 272.27 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-(2,2,2-trifluoro-1-phenylethyl)pyrazolidin-3-one is sourced from PubChem (CID 75288558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).