5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrazolidin-3-one

C13H14F4N2O — CID 135055724

IUPAC5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrazolidin-3-one
SMILESCC1(C)CC(=O)NN1C(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C13H14F4N2O/c1-12(2)7-10(20)18-19(12)11(13(15,16)17)8-3-5-9(14)6-4-8/h3-6,11H,7H2,1-2H3,(H,18,20)
InChIKeyNNMKEUJNWZMISM-UHFFFAOYSA-N
MW290.26 g/mol
LogP2.94
Rot. Bonds2

About 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrazolidin-3-one

5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrazolidin-3-one (PubChem CID 135055724) has the molecular formula C13H14F4N2O and a molecular weight of 290.26 g/mol. Its IUPAC name is 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrazolidin-3-one.

Molecular Properties

Compound Name5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrazolidin-3-one
PubChem CID135055724
Molecular FormulaC13H14F4N2O
Molecular Weight290.26 g/mol
Exact Mass290.10
IUPAC Name5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrazolidin-3-one
SMILESCC1(C)CC(=O)NN1C(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C13H14F4N2O/c1-12(2)7-10(20)18-19(12)11(13(15,16)17)8-3-5-9(14)6-4-8/h3-6,11H,7H2,1-2H3,(H,18,20)
InChIKeyNNMKEUJNWZMISM-UHFFFAOYSA-N
XLogP2.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 52.94
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-(4-fluorophenyl)ethyl]pyrazolidin-3-one?
The IUPAC name of 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrazolidin-3-one (CID 135055724) is 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrazolidin-3-one.
What is the SMILES notation for 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrazolidin-3-one?
The canonical SMILES for 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrazolidin-3-one is CC1(C)CC(=O)NN1C(c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrazolidin-3-one?
The InChIKey is NNMKEUJNWZMISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2O/c1-12(2)7-10(20)18-19(12)11(13(15,16)17)8-3-5-9(14)6-4-8/h3-6,11H,7H2,1-2H3,(H,18,20).
What are the key properties of 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrazolidin-3-one?
5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrazolidin-3-one has a molecular weight of 290.26 g/mol, XLogP of 2.94, 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-(4-fluorophenyl)ethyl]pyrazolidin-3-one is sourced from PubChem (CID 135055724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).