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

C12H21F3N2O — CID 112734156

IUPAC3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC1CN2CCCC2CN1CCOCC(F)(F)F
InChIInChI=1S/C12H21F3N2O/c1-10-7-17-4-2-3-11(17)8-16(10)5-6-18-9-12(13,14)15/h10-11H,2-9H2,1H3
InChIKeyDZVWGECBVMNEFM-UHFFFAOYSA-N
MW266.31 g/mol
LogP1.73
Rot. Bonds4

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

3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 112734156) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID112734156
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC Name3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC1CN2CCCC2CN1CCOCC(F)(F)F
InChIInChI=1S/C12H21F3N2O/c1-10-7-17-4-2-3-11(17)8-16(10)5-6-18-9-12(13,14)15/h10-11H,2-9H2,1H3
InChIKeyDZVWGECBVMNEFM-UHFFFAOYSA-N
XLogP1.73
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 51.73
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-methyl-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-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 112734156) is 3-methyl-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-methyl-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-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CC1CN2CCCC2CN1CCOCC(F)(F)F.
What is the InChIKey of 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is DZVWGECBVMNEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O/c1-10-7-17-4-2-3-11(17)8-16(10)5-6-18-9-12(13,14)15/h10-11H,2-9H2,1H3.
What are the key properties of 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
3-methyl-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 266.31 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-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 112734156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).