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

C14H25F3N2O — CID 79939187

IUPAC3-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC(C)C1CN2CCCC2CN1CCOCC(F)(F)F
InChIInChI=1S/C14H25F3N2O/c1-11(2)13-9-18-5-3-4-12(18)8-19(13)6-7-20-10-14(15,16)17/h11-13H,3-10H2,1-2H3
InChIKeyUJQPKDWXQATRRH-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.37
Rot. Bonds5

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

3-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 79939187) has the molecular formula C14H25F3N2O and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name3-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID79939187
Molecular FormulaC14H25F3N2O
Molecular Weight294.36 g/mol
Exact Mass294.19
IUPAC Name3-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC(C)C1CN2CCCC2CN1CCOCC(F)(F)F
InChIInChI=1S/C14H25F3N2O/c1-11(2)13-9-18-5-3-4-12(18)8-19(13)6-7-20-10-14(15,16)17/h11-13H,3-10H2,1-2H3
InChIKeyUJQPKDWXQATRRH-UHFFFAOYSA-N
XLogP2.37
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.37
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-propan-2-yl-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-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 79939187) is 3-propan-2-yl-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-propan-2-yl-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-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CC(C)C1CN2CCCC2CN1CCOCC(F)(F)F.
What is the InChIKey of 3-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is UJQPKDWXQATRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N2O/c1-11(2)13-9-18-5-3-4-12(18)8-19(13)6-7-20-10-14(15,16)17/h11-13H,3-10H2,1-2H3.
What are the key properties of 3-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
3-propan-2-yl-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 294.36 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-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 79939187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).