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

C17H17F3N2O — CID 135055726

IUPAC5,5-dimethyl-1-(2,2,2-trifluoro-1-naphthalen-2-ylethyl)pyrazolidin-3-one
SMILESCC1(C)CC(=O)NN1C(c1ccc2ccccc2c1)C(F)(F)F
InChIInChI=1S/C17H17F3N2O/c1-16(2)10-14(23)21-22(16)15(17(18,19)20)13-8-7-11-5-3-4-6-12(11)9-13/h3-9,15H,10H2,1-2H3,(H,21,23)
InChIKeyDCICHWNTQYYYOB-UHFFFAOYSA-N
MW322.33 g/mol
LogP3.96
Rot. Bonds2

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

5,5-dimethyl-1-(2,2,2-trifluoro-1-naphthalen-2-ylethyl)pyrazolidin-3-one (PubChem CID 135055726) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is 5,5-dimethyl-1-(2,2,2-trifluoro-1-naphthalen-2-ylethyl)pyrazolidin-3-one.

Molecular Properties

Compound Name5,5-dimethyl-1-(2,2,2-trifluoro-1-naphthalen-2-ylethyl)pyrazolidin-3-one
PubChem CID135055726
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name5,5-dimethyl-1-(2,2,2-trifluoro-1-naphthalen-2-ylethyl)pyrazolidin-3-one
SMILESCC1(C)CC(=O)NN1C(c1ccc2ccccc2c1)C(F)(F)F
InChIInChI=1S/C17H17F3N2O/c1-16(2)10-14(23)21-22(16)15(17(18,19)20)13-8-7-11-5-3-4-6-12(11)9-13/h3-9,15H,10H2,1-2H3,(H,21,23)
InChIKeyDCICHWNTQYYYOB-UHFFFAOYSA-N
XLogP3.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 53.96
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-naphthalen-2-ylethyl)pyrazolidin-3-one?
The IUPAC name of 5,5-dimethyl-1-(2,2,2-trifluoro-1-naphthalen-2-ylethyl)pyrazolidin-3-one (CID 135055726) is 5,5-dimethyl-1-(2,2,2-trifluoro-1-naphthalen-2-ylethyl)pyrazolidin-3-one.
What is the SMILES notation for 5,5-dimethyl-1-(2,2,2-trifluoro-1-naphthalen-2-ylethyl)pyrazolidin-3-one?
The canonical SMILES for 5,5-dimethyl-1-(2,2,2-trifluoro-1-naphthalen-2-ylethyl)pyrazolidin-3-one is CC1(C)CC(=O)NN1C(c1ccc2ccccc2c1)C(F)(F)F.
What is the InChIKey of 5,5-dimethyl-1-(2,2,2-trifluoro-1-naphthalen-2-ylethyl)pyrazolidin-3-one?
The InChIKey is DCICHWNTQYYYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O/c1-16(2)10-14(23)21-22(16)15(17(18,19)20)13-8-7-11-5-3-4-6-12(11)9-13/h3-9,15H,10H2,1-2H3,(H,21,23).
What are the key properties of 5,5-dimethyl-1-(2,2,2-trifluoro-1-naphthalen-2-ylethyl)pyrazolidin-3-one?
5,5-dimethyl-1-(2,2,2-trifluoro-1-naphthalen-2-ylethyl)pyrazolidin-3-one has a molecular weight of 322.33 g/mol, XLogP of 3.96, 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-naphthalen-2-ylethyl)pyrazolidin-3-one is sourced from PubChem (CID 135055726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).