1-methyl-4-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazine-2,3-dione

C9H12F3N3O2 — CID 62928749

IUPAC1-methyl-4-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazine-2,3-dione
SMILESCn1ccn(CCNCC(F)(F)F)c(=O)c1=O
InChIInChI=1S/C9H12F3N3O2/c1-14-4-5-15(8(17)7(14)16)3-2-13-6-9(10,11)12/h4-5,13H,2-3,6H2,1H3
InChIKeyKDEKVAPTLCLZSW-UHFFFAOYSA-N
MW251.21 g/mol
LogP-0.30
Rot. Bonds4

About 1-methyl-4-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazine-2,3-dione

1-methyl-4-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazine-2,3-dione (PubChem CID 62928749) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 1-methyl-4-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazine-2,3-dione.

Molecular Properties

Compound Name1-methyl-4-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazine-2,3-dione
PubChem CID62928749
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name1-methyl-4-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazine-2,3-dione
SMILESCn1ccn(CCNCC(F)(F)F)c(=O)c1=O
InChIInChI=1S/C9H12F3N3O2/c1-14-4-5-15(8(17)7(14)16)3-2-13-6-9(10,11)12/h4-5,13H,2-3,6H2,1H3
InChIKeyKDEKVAPTLCLZSW-UHFFFAOYSA-N
XLogP-0.30
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazine-2,3-dione?
The IUPAC name of 1-methyl-4-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazine-2,3-dione (CID 62928749) is 1-methyl-4-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazine-2,3-dione.
What is the SMILES notation for 1-methyl-4-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazine-2,3-dione?
The canonical SMILES for 1-methyl-4-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazine-2,3-dione is Cn1ccn(CCNCC(F)(F)F)c(=O)c1=O.
What is the InChIKey of 1-methyl-4-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazine-2,3-dione?
The InChIKey is KDEKVAPTLCLZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-14-4-5-15(8(17)7(14)16)3-2-13-6-9(10,11)12/h4-5,13H,2-3,6H2,1H3.
What are the key properties of 1-methyl-4-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazine-2,3-dione?
1-methyl-4-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazine-2,3-dione has a molecular weight of 251.21 g/mol, XLogP of -0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazine-2,3-dione is sourced from PubChem (CID 62928749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).