4-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,6-dione

C13H14F3N3O2 — CID 66068872

IUPAC4-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H14F3N3O2/c1-2-9-12(21)18-11(20)6-19(9)10-4-3-7(5-8(10)17)13(14,15)16/h3-5,9H,2,6,17H2,1H3,(H,18,20,21)
InChIKeySJNCYCWYBYRSLV-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.53
Rot. Bonds2

About 4-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,6-dione

4-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,6-dione (PubChem CID 66068872) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 4-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,6-dione
PubChem CID66068872
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name4-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H14F3N3O2/c1-2-9-12(21)18-11(20)6-19(9)10-4-3-7(5-8(10)17)13(14,15)16/h3-5,9H,2,6,17H2,1H3,(H,18,20,21)
InChIKeySJNCYCWYBYRSLV-UHFFFAOYSA-N
XLogP1.53
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,6-dione (CID 66068872) is 4-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 4-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,6-dione?
The InChIKey is SJNCYCWYBYRSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-2-9-12(21)18-11(20)6-19(9)10-4-3-7(5-8(10)17)13(14,15)16/h3-5,9H,2,6,17H2,1H3,(H,18,20,21).
What are the key properties of 4-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,6-dione?
4-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,6-dione has a molecular weight of 301.27 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66068872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).