3-ethyl-2-(5,5,5-trifluoropentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C14H21F3N2O2 — CID 115522563

IUPAC3-ethyl-2-(5,5,5-trifluoropentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCC1C(=O)N2CCCC2C(=O)N1CCCCC(F)(F)F
InChIInChI=1S/C14H21F3N2O2/c1-2-10-12(20)19-9-5-6-11(19)13(21)18(10)8-4-3-7-14(15,16)17/h10-11H,2-9H2,1H3
InChIKeySLTUVBQXWKWVFQ-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.33
Rot. Bonds5

About 3-ethyl-2-(5,5,5-trifluoropentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

3-ethyl-2-(5,5,5-trifluoropentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 115522563) has the molecular formula C14H21F3N2O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 3-ethyl-2-(5,5,5-trifluoropentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name3-ethyl-2-(5,5,5-trifluoropentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID115522563
Molecular FormulaC14H21F3N2O2
Molecular Weight306.33 g/mol
Exact Mass306.16
IUPAC Name3-ethyl-2-(5,5,5-trifluoropentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCC1C(=O)N2CCCC2C(=O)N1CCCCC(F)(F)F
InChIInChI=1S/C14H21F3N2O2/c1-2-10-12(20)19-9-5-6-11(19)13(21)18(10)8-4-3-7-14(15,16)17/h10-11H,2-9H2,1H3
InChIKeySLTUVBQXWKWVFQ-UHFFFAOYSA-N
XLogP2.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethyl-2-(5,5,5-trifluoropentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 3-ethyl-2-(5,5,5-trifluoropentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 115522563) is 3-ethyl-2-(5,5,5-trifluoropentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 3-ethyl-2-(5,5,5-trifluoropentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 3-ethyl-2-(5,5,5-trifluoropentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is CCC1C(=O)N2CCCC2C(=O)N1CCCCC(F)(F)F.
What is the InChIKey of 3-ethyl-2-(5,5,5-trifluoropentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is SLTUVBQXWKWVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O2/c1-2-10-12(20)19-9-5-6-11(19)13(21)18(10)8-4-3-7-14(15,16)17/h10-11H,2-9H2,1H3.
What are the key properties of 3-ethyl-2-(5,5,5-trifluoropentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
3-ethyl-2-(5,5,5-trifluoropentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 306.33 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(5,5,5-trifluoropentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 115522563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).