2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile

C14H16FN3 — CID 79025974

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1N1CCN2CCCC2C1
InChIInChI=1S/C14H16FN3/c15-12-3-4-14(11(8-12)9-16)18-7-6-17-5-1-2-13(17)10-18/h3-4,8,13H,1-2,5-7,10H2
InChIKeyYSMIBPUPCBGBKV-UHFFFAOYSA-N
MW245.30 g/mol
LogP1.98
Rot. Bonds1

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile (PubChem CID 79025974) has the molecular formula C14H16FN3 and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile
PubChem CID79025974
Molecular FormulaC14H16FN3
Molecular Weight245.30 g/mol
Exact Mass245.13
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1N1CCN2CCCC2C1
InChIInChI=1S/C14H16FN3/c15-12-3-4-14(11(8-12)9-16)18-7-6-17-5-1-2-13(17)10-18/h3-4,8,13H,1-2,5-7,10H2
InChIKeyYSMIBPUPCBGBKV-UHFFFAOYSA-N
XLogP1.98
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile
CID 79025973
5-fluoro-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 63668522
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylbenzonitrile
CID 107927637
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorobenzonitrile
CID 78955458
[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-fluorophenyl]methanol
CID 79934838
2-(4-fluoro-2-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929014
2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 47184706
5-fluoro-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]benzonitrile
CID 133321116
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-fluorobenzonitrile
CID 113284896
5-fluoro-2-(3-methoxypyrrolidin-1-yl)benzonitrile
CID 103533377
2-amino-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile
CID 104716921
4-acetyl-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile
CID 133442890

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile (CID 79025974) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile is N#Cc1cc(F)ccc1N1CCN2CCCC2C1.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile?
The InChIKey is YSMIBPUPCBGBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3/c15-12-3-4-14(11(8-12)9-16)18-7-6-17-5-1-2-13(17)10-18/h3-4,8,13H,1-2,5-7,10H2.
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile has a molecular weight of 245.30 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 79025974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).