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

C16H22BrClN2 — CID 107617350

IUPAC2-(4-bromo-3-chlorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCCC1CN2CCCCC2CN1c1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H22BrClN2/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
InChIKeyWSFIXVHXRFICSC-UHFFFAOYSA-N
MW357.72 g/mol
LogP4.56
Rot. Bonds2

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

2-(4-bromo-3-chlorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 107617350) has the molecular formula C16H22BrClN2 and a molecular weight of 357.72 g/mol. Its IUPAC name is 2-(4-bromo-3-chlorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(4-bromo-3-chlorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID107617350
Molecular FormulaC16H22BrClN2
Molecular Weight357.72 g/mol
Exact Mass356.07
IUPAC Name2-(4-bromo-3-chlorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCCC1CN2CCCCC2CN1c1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H22BrClN2/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
InChIKeyWSFIXVHXRFICSC-UHFFFAOYSA-N
XLogP4.56
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.72
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-chlorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of 2-(4-bromo-3-chlorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 107617350) is 2-(4-bromo-3-chlorophenyl)-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-chlorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for 2-(4-bromo-3-chlorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is CCC1CN2CCCCC2CN1c1ccc(Br)c(Cl)c1.
What is the InChIKey of 2-(4-bromo-3-chlorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is WSFIXVHXRFICSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClN2/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-chlorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
2-(4-bromo-3-chlorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 357.72 g/mol, XLogP of 4.56, 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-chlorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 107617350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).