2-(5,5,5-trifluoropentyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

C12H20F3N3O — CID 176667105

IUPAC2-(5,5,5-trifluoropentyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESO=C1NCCN2CCN(CCCCC(F)(F)F)CC12
InChIInChI=1S/C12H20F3N3O/c13-12(14,15)3-1-2-5-17-7-8-18-6-4-16-11(19)10(18)9-17/h10H,1-9H2,(H,16,19)
InChIKeyUKFCITDISDPVQG-UHFFFAOYSA-N
MW279.31 g/mol
LogP0.83
Rot. Bonds4

About 2-(5,5,5-trifluoropentyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

2-(5,5,5-trifluoropentyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (PubChem CID 176667105) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-(5,5,5-trifluoropentyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.

Molecular Properties

Compound Name2-(5,5,5-trifluoropentyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
PubChem CID176667105
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name2-(5,5,5-trifluoropentyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESO=C1NCCN2CCN(CCCCC(F)(F)F)CC12
InChIInChI=1S/C12H20F3N3O/c13-12(14,15)3-1-2-5-17-7-8-18-6-4-16-11(19)10(18)9-17/h10H,1-9H2,(H,16,19)
InChIKeyUKFCITDISDPVQG-UHFFFAOYSA-N
XLogP0.83
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.83
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 2-(5,5,5-trifluoropentyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The IUPAC name of 2-(5,5,5-trifluoropentyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (CID 176667105) is 2-(5,5,5-trifluoropentyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.
What is the SMILES notation for 2-(5,5,5-trifluoropentyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The canonical SMILES for 2-(5,5,5-trifluoropentyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is O=C1NCCN2CCN(CCCCC(F)(F)F)CC12.
What is the InChIKey of 2-(5,5,5-trifluoropentyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The InChIKey is UKFCITDISDPVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c13-12(14,15)3-1-2-5-17-7-8-18-6-4-16-11(19)10(18)9-17/h10H,1-9H2,(H,16,19).
What are the key properties of 2-(5,5,5-trifluoropentyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
2-(5,5,5-trifluoropentyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one has a molecular weight of 279.31 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5,5-trifluoropentyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is sourced from PubChem (CID 176667105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).