1-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-5,5-dimethylpyrazolidin-3-one

C13H14BrF3N2O — CID 74961297

IUPAC1-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-5,5-dimethylpyrazolidin-3-one
SMILESCC1(C)CC(=O)NN1C(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C13H14BrF3N2O/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)
InChIKeyNVCOZPLAQFBPLM-UHFFFAOYSA-N
MW351.17 g/mol
LogP3.57
Rot. Bonds2

About 1-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-5,5-dimethylpyrazolidin-3-one

1-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-5,5-dimethylpyrazolidin-3-one (PubChem CID 74961297) has the molecular formula C13H14BrF3N2O and a molecular weight of 351.17 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-5,5-dimethylpyrazolidin-3-one.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-5,5-dimethylpyrazolidin-3-one
PubChem CID74961297
Molecular FormulaC13H14BrF3N2O
Molecular Weight351.17 g/mol
Exact Mass350.02
IUPAC Name1-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-5,5-dimethylpyrazolidin-3-one
SMILESCC1(C)CC(=O)NN1C(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C13H14BrF3N2O/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)
InChIKeyNVCOZPLAQFBPLM-UHFFFAOYSA-N
XLogP3.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-5,5-dimethylpyrazolidin-3-one?
The IUPAC name of 1-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-5,5-dimethylpyrazolidin-3-one (CID 74961297) is 1-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-5,5-dimethylpyrazolidin-3-one.
What is the SMILES notation for 1-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-5,5-dimethylpyrazolidin-3-one?
The canonical SMILES for 1-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-5,5-dimethylpyrazolidin-3-one is CC1(C)CC(=O)NN1C(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 1-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-5,5-dimethylpyrazolidin-3-one?
The InChIKey is NVCOZPLAQFBPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O/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 1-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-5,5-dimethylpyrazolidin-3-one?
1-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-5,5-dimethylpyrazolidin-3-one has a molecular weight of 351.17 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-5,5-dimethylpyrazolidin-3-one is sourced from PubChem (CID 74961297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).