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

C14H17F3N2O — CID 135054573

IUPAC5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]pyrazolidin-3-one
SMILESCc1ccc(C(N2NC(=O)CC2(C)C)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O/c1-9-4-6-10(7-5-9)12(14(15,16)17)19-13(2,3)8-11(20)18-19/h4-7,12H,8H2,1-3H3,(H,18,20)
InChIKeyKBMDYVRAODHHMI-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.11
Rot. Bonds2

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

5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]pyrazolidin-3-one (PubChem CID 135054573) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]pyrazolidin-3-one.

Molecular Properties

Compound Name5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]pyrazolidin-3-one
PubChem CID135054573
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]pyrazolidin-3-one
SMILESCc1ccc(C(N2NC(=O)CC2(C)C)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O/c1-9-4-6-10(7-5-9)12(14(15,16)17)19-13(2,3)8-11(20)18-19/h4-7,12H,8H2,1-3H3,(H,18,20)
InChIKeyKBMDYVRAODHHMI-UHFFFAOYSA-N
XLogP3.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.11
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-methylphenyl)ethyl]pyrazolidin-3-one?
The IUPAC name of 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]pyrazolidin-3-one (CID 135054573) is 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]pyrazolidin-3-one.
What is the SMILES notation for 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]pyrazolidin-3-one?
The canonical SMILES for 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]pyrazolidin-3-one is Cc1ccc(C(N2NC(=O)CC2(C)C)C(F)(F)F)cc1.
What is the InChIKey of 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]pyrazolidin-3-one?
The InChIKey is KBMDYVRAODHHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-9-4-6-10(7-5-9)12(14(15,16)17)19-13(2,3)8-11(20)18-19/h4-7,12H,8H2,1-3H3,(H,18,20).
What are the key properties of 5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]pyrazolidin-3-one?
5,5-dimethyl-1-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]pyrazolidin-3-one has a molecular weight of 286.30 g/mol, XLogP of 3.11, 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-methylphenyl)ethyl]pyrazolidin-3-one is sourced from PubChem (CID 135054573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).