2-(4-bromo-3-fluorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C16H22BrFN2 — CID 79926192

IUPAC2-(4-bromo-3-fluorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCCC1CN2CCCCC2CN1c1ccc(Br)c(F)c1
InChIInChI=1S/C16H22BrFN2/c1-2-12-10-19-8-4-3-5-14(19)11-20(12)13-6-7-15(17)16(18)9-13/h6-7,9,12,14H,2-5,8,10-11H2,1H3
InChIKeyMULHXZXISNSXTF-UHFFFAOYSA-N
MW341.27 g/mol
LogP4.04
Rot. Bonds2

About 2-(4-bromo-3-fluorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

2-(4-bromo-3-fluorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 79926192) has the molecular formula C16H22BrFN2 and a molecular weight of 341.27 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(4-bromo-3-fluorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID79926192
Molecular FormulaC16H22BrFN2
Molecular Weight341.27 g/mol
Exact Mass340.10
IUPAC Name2-(4-bromo-3-fluorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCCC1CN2CCCCC2CN1c1ccc(Br)c(F)c1
InChIInChI=1S/C16H22BrFN2/c1-2-12-10-19-8-4-3-5-14(19)11-20(12)13-6-7-15(17)16(18)9-13/h6-7,9,12,14H,2-5,8,10-11H2,1H3
InChIKeyMULHXZXISNSXTF-UHFFFAOYSA-N
XLogP4.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-bromo-3-fluorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine with MolForge

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Related Compounds

2-(3-bromo-4-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 104781766
2-(4-bromo-3-chlorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 107617350
3-ethyl-2-(3-fluoro-4-methoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939059
3-ethyl-2-(4-iodophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79926226
3-ethyl-2-(2,3,5-trifluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79915973
2-(2,6-difluoro-3-methylphenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 82802656
3-ethyl-2-(3-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79926240
3-ethyl-2-(2,4,5-trifluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79938956
3-ethyl-2-(3-ethylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79931016
2-(2-chloro-4-fluorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79926838
2-(4-chloro-3-fluorophenyl)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79926232
2-[(2,5-difluorophenyl)methyl]-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79918517

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of 2-(4-bromo-3-fluorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 79926192) is 2-(4-bromo-3-fluorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for 2-(4-bromo-3-fluorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for 2-(4-bromo-3-fluorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is CCC1CN2CCCCC2CN1c1ccc(Br)c(F)c1.
What is the InChIKey of 2-(4-bromo-3-fluorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is MULHXZXISNSXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2/c1-2-12-10-19-8-4-3-5-14(19)11-20(12)13-6-7-15(17)16(18)9-13/h6-7,9,12,14H,2-5,8,10-11H2,1H3.
What are the key properties of 2-(4-bromo-3-fluorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
2-(4-bromo-3-fluorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 341.27 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 79926192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).