1-methyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one

C9H12F3N3O — CID 79040562

IUPAC1-methyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one
SMILESCn1ccnc(NCCCC(F)(F)F)c1=O
InChIInChI=1S/C9H12F3N3O/c1-15-6-5-14-7(8(15)16)13-4-2-3-9(10,11)12/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyVYFAJNGSNRCVHA-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.53
Rot. Bonds4

About 1-methyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one

1-methyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one (PubChem CID 79040562) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 1-methyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-methyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one
PubChem CID79040562
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name1-methyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one
SMILESCn1ccnc(NCCCC(F)(F)F)c1=O
InChIInChI=1S/C9H12F3N3O/c1-15-6-5-14-7(8(15)16)13-4-2-3-9(10,11)12/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyVYFAJNGSNRCVHA-UHFFFAOYSA-N
XLogP1.53
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one?
The IUPAC name of 1-methyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one (CID 79040562) is 1-methyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one.
What is the SMILES notation for 1-methyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one?
The canonical SMILES for 1-methyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one is Cn1ccnc(NCCCC(F)(F)F)c1=O.
What is the InChIKey of 1-methyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one?
The InChIKey is VYFAJNGSNRCVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-15-6-5-14-7(8(15)16)13-4-2-3-9(10,11)12/h5-6H,2-4H2,1H3,(H,13,14).
What are the key properties of 1-methyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one?
1-methyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one has a molecular weight of 235.21 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4,4,4-trifluorobutylamino)pyrazin-2-one is sourced from PubChem (CID 79040562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).