4-bromo-5-fluoro-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline

C15H21BrFN3 — CID 116736108

IUPAC4-bromo-5-fluoro-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline
SMILESCC1CN2CCCCC2CN1c1cc(Br)c(F)cc1N
InChIInChI=1S/C15H21BrFN3/c1-10-8-19-5-3-2-4-11(19)9-20(10)15-6-12(16)13(17)7-14(15)18/h6-7,10-11H,2-5,8-9,18H2,1H3
InChIKeyXDUBHGUAHLMSOR-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.23
Rot. Bonds1

About 4-bromo-5-fluoro-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline

4-bromo-5-fluoro-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline (PubChem CID 116736108) has the molecular formula C15H21BrFN3 and a molecular weight of 342.26 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline
PubChem CID116736108
Molecular FormulaC15H21BrFN3
Molecular Weight342.26 g/mol
Exact Mass341.09
IUPAC Name4-bromo-5-fluoro-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline
SMILESCC1CN2CCCCC2CN1c1cc(Br)c(F)cc1N
InChIInChI=1S/C15H21BrFN3/c1-10-8-19-5-3-2-4-11(19)9-20(10)15-6-12(16)13(17)7-14(15)18/h6-7,10-11H,2-5,8-9,18H2,1H3
InChIKeyXDUBHGUAHLMSOR-UHFFFAOYSA-N
XLogP3.23
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-(2,3,5-trifluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79925682
2-(2-bromo-5-fluorophenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 107640052
2-(2-bromo-4,6-difluorophenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939297
4-bromo-2-(4-cyclopentylpiperazin-1-yl)-5-fluoroaniline
CID 116735846
3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenecarbothioamide
CID 79921407
4-bromo-2-(2,3-dimethylpiperidin-1-yl)-5-fluoroaniline
CID 116735820
2-(4-bromo-2,6-difluorophenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79940038
5-bromo-4-fluoro-2-[(2R)-2-methylpyrrolidin-1-yl]aniline
CID 168927625
5-bromo-4-fluoro-2-(2-methylpyrrolidin-1-yl)aniline
CID 66110125
2-(2-fluoro-5-methylphenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79931457
[1-(2-amino-5-bromo-4-fluorophenyl)piperidin-2-yl]methanol
CID 116735604
(1S)-1-[3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanol
CID 79921453

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline?
The IUPAC name of 4-bromo-5-fluoro-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline (CID 116736108) is 4-bromo-5-fluoro-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline.
What is the SMILES notation for 4-bromo-5-fluoro-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline?
The canonical SMILES for 4-bromo-5-fluoro-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline is CC1CN2CCCCC2CN1c1cc(Br)c(F)cc1N.
What is the InChIKey of 4-bromo-5-fluoro-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline?
The InChIKey is XDUBHGUAHLMSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN3/c1-10-8-19-5-3-2-4-11(19)9-20(10)15-6-12(16)13(17)7-14(15)18/h6-7,10-11H,2-5,8-9,18H2,1H3.
What are the key properties of 4-bromo-5-fluoro-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline?
4-bromo-5-fluoro-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline has a molecular weight of 342.26 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline is sourced from PubChem (CID 116736108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).