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

C12H22F2N2O — CID 102977701

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC1CN2CCCC2CN1CCOCC(F)F
InChIInChI=1S/C12H22F2N2O/c1-10-7-16-4-2-3-11(16)8-15(10)5-6-17-9-12(13)14/h10-12H,2-9H2,1H3
InChIKeyRNKAYVMPLXYZNB-UHFFFAOYSA-N
MW248.32 g/mol
LogP1.44
Rot. Bonds5

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

2-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 102977701) has the molecular formula C12H22F2N2O and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID102977701
Molecular FormulaC12H22F2N2O
Molecular Weight248.32 g/mol
Exact Mass248.17
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC1CN2CCCC2CN1CCOCC(F)F
InChIInChI=1S/C12H22F2N2O/c1-10-7-16-4-2-3-11(16)8-15(10)5-6-17-9-12(13)14/h10-12H,2-9H2,1H3
InChIKeyRNKAYVMPLXYZNB-UHFFFAOYSA-N
XLogP1.44
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.44
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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Related Compounds

4-[[(2R,3R,5R)-1-tert-butyl-3-fluoro-5-methylpyrrolidin-2-yl]methyl]morpholine
CID 153298400
4-[[(2S,3R,5R)-1-tert-butyl-3-fluoro-5-methylpyrrolidin-2-yl]methyl]morpholine
CID 153298483
4-[[(3R,5R)-1-tert-butyl-3-fluoro-5-methylpyrrolidin-2-yl]methyl]morpholine
CID 153298961
3,3-Difluoro-1-propan-2-ylpyrrolidine;4-propan-2-ylmorpholine
CID 163932926
Ethane;8-methyl-3-[2-(trifluoromethoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane
CID 169201861
8-Propan-2-yl-3-[2-(trifluoromethoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane
CID 170278546
3,3-Difluoro-1-propan-2-ylpyrrolidine;4-ethylmorpholine
CID 176573902
3-[2-(Difluoromethoxy)ethyl]-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 177272161
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
1,1,1-trifluoro-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-2-ol
CID 79942951
2-[2-(2,2-difluoroethoxy)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 102977497
2-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 102977849

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 102977701) is 2-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-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-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CC1CN2CCCC2CN1CCOCC(F)F.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is RNKAYVMPLXYZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N2O/c1-10-7-16-4-2-3-11(16)8-15(10)5-6-17-9-12(13)14/h10-12H,2-9H2,1H3.
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 248.32 g/mol, XLogP of 1.44, 5 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-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 102977701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).