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

C8H10F3N3O — CID 115663454

IUPAC3-(4,4,4-trifluorobutylamino)-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1NCCCC(F)(F)F
InChIInChI=1S/C8H10F3N3O/c9-8(10,11)2-1-3-12-6-7(15)14-5-4-13-6/h4-5H,1-3H2,(H,12,13)(H,14,15)
InChIKeyJUTUECVCAGGUIC-UHFFFAOYSA-N
MW221.18 g/mol
LogP1.52
Rot. Bonds4

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

3-(4,4,4-trifluorobutylamino)-1H-pyrazin-2-one (PubChem CID 115663454) has the molecular formula C8H10F3N3O and a molecular weight of 221.18 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutylamino)-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutylamino)-1H-pyrazin-2-one
PubChem CID115663454
Molecular FormulaC8H10F3N3O
Molecular Weight221.18 g/mol
Exact Mass221.08
IUPAC Name3-(4,4,4-trifluorobutylamino)-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1NCCCC(F)(F)F
InChIInChI=1S/C8H10F3N3O/c9-8(10,11)2-1-3-12-6-7(15)14-5-4-13-6/h4-5H,1-3H2,(H,12,13)(H,14,15)
InChIKeyJUTUECVCAGGUIC-UHFFFAOYSA-N
XLogP1.52
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(4,4,4-trifluorobutylamino)-1H-pyrazin-2-one?
The IUPAC name of 3-(4,4,4-trifluorobutylamino)-1H-pyrazin-2-one (CID 115663454) is 3-(4,4,4-trifluorobutylamino)-1H-pyrazin-2-one.
What is the SMILES notation for 3-(4,4,4-trifluorobutylamino)-1H-pyrazin-2-one?
The canonical SMILES for 3-(4,4,4-trifluorobutylamino)-1H-pyrazin-2-one is O=c1[nH]ccnc1NCCCC(F)(F)F.
What is the InChIKey of 3-(4,4,4-trifluorobutylamino)-1H-pyrazin-2-one?
The InChIKey is JUTUECVCAGGUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O/c9-8(10,11)2-1-3-12-6-7(15)14-5-4-13-6/h4-5H,1-3H2,(H,12,13)(H,14,15).
What are the key properties of 3-(4,4,4-trifluorobutylamino)-1H-pyrazin-2-one?
3-(4,4,4-trifluorobutylamino)-1H-pyrazin-2-one has a molecular weight of 221.18 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutylamino)-1H-pyrazin-2-one is sourced from PubChem (CID 115663454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).