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

C13H24F2N2O — CID 102977849

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCCC1CN2CCCC2CN1CCOCC(F)F
InChIInChI=1S/C13H24F2N2O/c1-2-11-8-16-5-3-4-12(16)9-17(11)6-7-18-10-13(14)15/h11-13H,2-10H2,1H3
InChIKeySGICCNRUYTVSOE-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.83
Rot. Bonds6

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

2-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 102977849) has the molecular formula C13H24F2N2O and a molecular weight of 262.34 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID102977849
Molecular FormulaC13H24F2N2O
Molecular Weight262.34 g/mol
Exact Mass262.19
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCCC1CN2CCCC2CN1CCOCC(F)F
InChIInChI=1S/C13H24F2N2O/c1-2-11-8-16-5-3-4-12(16)9-17(11)6-7-18-10-13(14)15/h11-13H,2-10H2,1H3
InChIKeySGICCNRUYTVSOE-UHFFFAOYSA-N
XLogP1.83
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.83
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 2-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 102977849) is 2-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CCC1CN2CCCC2CN1CCOCC(F)F.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is SGICCNRUYTVSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2N2O/c1-2-11-8-16-5-3-4-12(16)9-17(11)6-7-18-10-13(14)15/h11-13H,2-10H2,1H3.
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 262.34 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 102977849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).