6-ethyl-3,3-dimethyl-1-(2,3,4-trifluorophenyl)piperazine-2,5-dione

C14H15F3N2O2 — CID 64956770

IUPAC6-ethyl-3,3-dimethyl-1-(2,3,4-trifluorophenyl)piperazine-2,5-dione
SMILESCCC1C(=O)NC(C)(C)C(=O)N1c1ccc(F)c(F)c1F
InChIInChI=1S/C14H15F3N2O2/c1-4-8-12(20)18-14(2,3)13(21)19(8)9-6-5-7(15)10(16)11(9)17/h5-6,8H,4H2,1-3H3,(H,18,20)
InChIKeyFNEAOPADNUFIDO-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.12
Rot. Bonds2

About 6-ethyl-3,3-dimethyl-1-(2,3,4-trifluorophenyl)piperazine-2,5-dione

6-ethyl-3,3-dimethyl-1-(2,3,4-trifluorophenyl)piperazine-2,5-dione (PubChem CID 64956770) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 6-ethyl-3,3-dimethyl-1-(2,3,4-trifluorophenyl)piperazine-2,5-dione.

Molecular Properties

Compound Name6-ethyl-3,3-dimethyl-1-(2,3,4-trifluorophenyl)piperazine-2,5-dione
PubChem CID64956770
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name6-ethyl-3,3-dimethyl-1-(2,3,4-trifluorophenyl)piperazine-2,5-dione
SMILESCCC1C(=O)NC(C)(C)C(=O)N1c1ccc(F)c(F)c1F
InChIInChI=1S/C14H15F3N2O2/c1-4-8-12(20)18-14(2,3)13(21)19(8)9-6-5-7(15)10(16)11(9)17/h5-6,8H,4H2,1-3H3,(H,18,20)
InChIKeyFNEAOPADNUFIDO-UHFFFAOYSA-N
XLogP2.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3,3-dimethyl-1-(2,3,4-trifluorophenyl)piperazine-2,5-dione?
The IUPAC name of 6-ethyl-3,3-dimethyl-1-(2,3,4-trifluorophenyl)piperazine-2,5-dione (CID 64956770) is 6-ethyl-3,3-dimethyl-1-(2,3,4-trifluorophenyl)piperazine-2,5-dione.
What is the SMILES notation for 6-ethyl-3,3-dimethyl-1-(2,3,4-trifluorophenyl)piperazine-2,5-dione?
The canonical SMILES for 6-ethyl-3,3-dimethyl-1-(2,3,4-trifluorophenyl)piperazine-2,5-dione is CCC1C(=O)NC(C)(C)C(=O)N1c1ccc(F)c(F)c1F.
What is the InChIKey of 6-ethyl-3,3-dimethyl-1-(2,3,4-trifluorophenyl)piperazine-2,5-dione?
The InChIKey is FNEAOPADNUFIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-4-8-12(20)18-14(2,3)13(21)19(8)9-6-5-7(15)10(16)11(9)17/h5-6,8H,4H2,1-3H3,(H,18,20).
What are the key properties of 6-ethyl-3,3-dimethyl-1-(2,3,4-trifluorophenyl)piperazine-2,5-dione?
6-ethyl-3,3-dimethyl-1-(2,3,4-trifluorophenyl)piperazine-2,5-dione has a molecular weight of 300.28 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3,3-dimethyl-1-(2,3,4-trifluorophenyl)piperazine-2,5-dione is sourced from PubChem (CID 64956770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).