3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C13H23F3N2O — CID 115824266

IUPAC3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCCC1CN2CCCC2CN1CCOCC(F)(F)F
InChIInChI=1S/C13H23F3N2O/c1-2-11-8-17-5-3-4-12(17)9-18(11)6-7-19-10-13(14,15)16/h11-12H,2-10H2,1H3
InChIKeyZVEAKFCDFIGSRG-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.12
Rot. Bonds5

About 3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 115824266) has the molecular formula C13H23F3N2O and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID115824266
Molecular FormulaC13H23F3N2O
Molecular Weight280.33 g/mol
Exact Mass280.18
IUPAC Name3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCCC1CN2CCCC2CN1CCOCC(F)(F)F
InChIInChI=1S/C13H23F3N2O/c1-2-11-8-17-5-3-4-12(17)9-18(11)6-7-19-10-13(14,15)16/h11-12H,2-10H2,1H3
InChIKeyZVEAKFCDFIGSRG-UHFFFAOYSA-N
XLogP2.12
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
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-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 115824266) is 3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CCC1CN2CCCC2CN1CCOCC(F)(F)F.
What is the InChIKey of 3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is ZVEAKFCDFIGSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O/c1-2-11-8-17-5-3-4-12(17)9-18(11)6-7-19-10-13(14,15)16/h11-12H,2-10H2,1H3.
What are the key properties of 3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 280.33 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 115824266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).