2-bromo-3-fluoro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile

C15H17BrFN3 — CID 107533839

IUPAC2-bromo-3-fluoro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
SMILESCC1CN2CCCC2CN1c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C15H17BrFN3/c1-10-8-19-6-2-3-12(19)9-20(10)13-5-4-11(7-18)14(16)15(13)17/h4-5,10,12H,2-3,6,8-9H2,1H3
InChIKeyDHYKQFFKEJDWHC-UHFFFAOYSA-N
MW338.22 g/mol
LogP3.13
Rot. Bonds1

About 2-bromo-3-fluoro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile

2-bromo-3-fluoro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile (PubChem CID 107533839) has the molecular formula C15H17BrFN3 and a molecular weight of 338.22 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
PubChem CID107533839
Molecular FormulaC15H17BrFN3
Molecular Weight338.22 g/mol
Exact Mass337.06
IUPAC Name2-bromo-3-fluoro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
SMILESCC1CN2CCCC2CN1c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C15H17BrFN3/c1-10-8-19-6-2-3-12(19)9-20(10)13-5-4-11(7-18)14(16)15(13)17/h4-5,10,12H,2-3,6,8-9H2,1H3
InChIKeyDHYKQFFKEJDWHC-UHFFFAOYSA-N
XLogP3.13
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-bromo-3-fluoro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile with MolForge

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Related Compounds

3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
CID 82797101
2-bromo-4-(2,4-dimethylpiperidin-1-yl)-3-fluorobenzonitrile
CID 107533586
2-bromo-4-(2,5-dimethylmorpholin-4-yl)-3-fluorobenzonitrile
CID 107533240
4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537688
2-(2-bromo-5-fluorophenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 107640052
4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537790
2-bromo-3-fluoro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
CID 107534116
2-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922449
3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzoic acid
CID 82800382
4-[2-(1-aminoethyl)piperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537662
5-fluoro-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
CID 79938707
2-(2-fluoro-5-methylphenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79931457

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile (CID 107533839) is 2-bromo-3-fluoro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile is CC1CN2CCCC2CN1c1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile?
The InChIKey is DHYKQFFKEJDWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3/c1-10-8-19-6-2-3-12(19)9-20(10)13-5-4-11(7-18)14(16)15(13)17/h4-5,10,12H,2-3,6,8-9H2,1H3.
What are the key properties of 2-bromo-3-fluoro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile?
2-bromo-3-fluoro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile has a molecular weight of 338.22 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile is sourced from PubChem (CID 107533839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).