1-(3-amino-1,1,1-trifluoropropan-2-yl)-4-methylpyrazine-2,3-dione

C8H10F3N3O2 — CID 62929603

IUPAC1-(3-amino-1,1,1-trifluoropropan-2-yl)-4-methylpyrazine-2,3-dione
SMILESCn1ccn(C(CN)C(F)(F)F)c(=O)c1=O
InChIInChI=1S/C8H10F3N3O2/c1-13-2-3-14(7(16)6(13)15)5(4-12)8(9,10)11/h2-3,5H,4,12H2,1H3
InChIKeyNMKXYRROXJFKDX-UHFFFAOYSA-N
MW237.18 g/mol
LogP-0.39
Rot. Bonds2

About 1-(3-amino-1,1,1-trifluoropropan-2-yl)-4-methylpyrazine-2,3-dione

1-(3-amino-1,1,1-trifluoropropan-2-yl)-4-methylpyrazine-2,3-dione (PubChem CID 62929603) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 1-(3-amino-1,1,1-trifluoropropan-2-yl)-4-methylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-(3-amino-1,1,1-trifluoropropan-2-yl)-4-methylpyrazine-2,3-dione
PubChem CID62929603
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name1-(3-amino-1,1,1-trifluoropropan-2-yl)-4-methylpyrazine-2,3-dione
SMILESCn1ccn(C(CN)C(F)(F)F)c(=O)c1=O
InChIInChI=1S/C8H10F3N3O2/c1-13-2-3-14(7(16)6(13)15)5(4-12)8(9,10)11/h2-3,5H,4,12H2,1H3
InChIKeyNMKXYRROXJFKDX-UHFFFAOYSA-N
XLogP-0.39
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,1,1-trifluoropropan-2-yl)-4-methylpyrazine-2,3-dione?
The IUPAC name of 1-(3-amino-1,1,1-trifluoropropan-2-yl)-4-methylpyrazine-2,3-dione (CID 62929603) is 1-(3-amino-1,1,1-trifluoropropan-2-yl)-4-methylpyrazine-2,3-dione.
What is the SMILES notation for 1-(3-amino-1,1,1-trifluoropropan-2-yl)-4-methylpyrazine-2,3-dione?
The canonical SMILES for 1-(3-amino-1,1,1-trifluoropropan-2-yl)-4-methylpyrazine-2,3-dione is Cn1ccn(C(CN)C(F)(F)F)c(=O)c1=O.
What is the InChIKey of 1-(3-amino-1,1,1-trifluoropropan-2-yl)-4-methylpyrazine-2,3-dione?
The InChIKey is NMKXYRROXJFKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-13-2-3-14(7(16)6(13)15)5(4-12)8(9,10)11/h2-3,5H,4,12H2,1H3.
What are the key properties of 1-(3-amino-1,1,1-trifluoropropan-2-yl)-4-methylpyrazine-2,3-dione?
1-(3-amino-1,1,1-trifluoropropan-2-yl)-4-methylpyrazine-2,3-dione has a molecular weight of 237.18 g/mol, XLogP of -0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,1,1-trifluoropropan-2-yl)-4-methylpyrazine-2,3-dione is sourced from PubChem (CID 62929603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).