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

C8H9F3N2O2 — CID 103241912

IUPAC3-(4,4,4-trifluorobutoxy)-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1OCCCC(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)2-1-5-15-7-6(14)12-3-4-13-7/h3-4H,1-2,5H2,(H,12,14)
InChIKeyPKYWFVXFDCNDJA-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.49
Rot. Bonds4

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

3-(4,4,4-trifluorobutoxy)-1H-pyrazin-2-one (PubChem CID 103241912) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutoxy)-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutoxy)-1H-pyrazin-2-one
PubChem CID103241912
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name3-(4,4,4-trifluorobutoxy)-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1OCCCC(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)2-1-5-15-7-6(14)12-3-4-13-7/h3-4H,1-2,5H2,(H,12,14)
InChIKeyPKYWFVXFDCNDJA-UHFFFAOYSA-N
XLogP1.49
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.49
H-Bond Donors ≤ 51
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-trifluorobutoxy)-1H-pyrazin-2-one?
The IUPAC name of 3-(4,4,4-trifluorobutoxy)-1H-pyrazin-2-one (CID 103241912) is 3-(4,4,4-trifluorobutoxy)-1H-pyrazin-2-one.
What is the SMILES notation for 3-(4,4,4-trifluorobutoxy)-1H-pyrazin-2-one?
The canonical SMILES for 3-(4,4,4-trifluorobutoxy)-1H-pyrazin-2-one is O=c1[nH]ccnc1OCCCC(F)(F)F.
What is the InChIKey of 3-(4,4,4-trifluorobutoxy)-1H-pyrazin-2-one?
The InChIKey is PKYWFVXFDCNDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c9-8(10,11)2-1-5-15-7-6(14)12-3-4-13-7/h3-4H,1-2,5H2,(H,12,14).
What are the key properties of 3-(4,4,4-trifluorobutoxy)-1H-pyrazin-2-one?
3-(4,4,4-trifluorobutoxy)-1H-pyrazin-2-one has a molecular weight of 222.17 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutoxy)-1H-pyrazin-2-one is sourced from PubChem (CID 103241912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).