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

C15H20BrFN2 — CID 104781766

IUPAC2-(3-bromo-4-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCCC1CN2CCCC2CN1c1ccc(F)c(Br)c1
InChIInChI=1S/C15H20BrFN2/c1-2-11-9-18-7-3-4-13(18)10-19(11)12-5-6-15(17)14(16)8-12/h5-6,8,11,13H,2-4,7,9-10H2,1H3
InChIKeyHWPKDPOUYGFXFH-UHFFFAOYSA-N
MW327.24 g/mol
LogP3.65
Rot. Bonds2

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

2-(3-bromo-4-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 104781766) has the molecular formula C15H20BrFN2 and a molecular weight of 327.24 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID104781766
Molecular FormulaC15H20BrFN2
Molecular Weight327.24 g/mol
Exact Mass326.08
IUPAC Name2-(3-bromo-4-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCCC1CN2CCCC2CN1c1ccc(F)c(Br)c1
InChIInChI=1S/C15H20BrFN2/c1-2-11-9-18-7-3-4-13(18)10-19(11)12-5-6-15(17)14(16)8-12/h5-6,8,11,13H,2-4,7,9-10H2,1H3
InChIKeyHWPKDPOUYGFXFH-UHFFFAOYSA-N
XLogP3.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 104781766) is 2-(3-bromo-4-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CCC1CN2CCCC2CN1c1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is HWPKDPOUYGFXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2/c1-2-11-9-18-7-3-4-13(18)10-19(11)12-5-6-15(17)14(16)8-12/h5-6,8,11,13H,2-4,7,9-10H2,1H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-(3-bromo-4-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 327.24 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 104781766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).