2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3,3,3-trifluoropropanenitrile

C11H16F3N3 — CID 103367969

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3,3,3-trifluoropropanenitrile
SMILESN#CC(CN1CCN2CCCC2C1)C(F)(F)F
InChIInChI=1S/C11H16F3N3/c12-11(13,14)9(6-15)7-16-4-5-17-3-1-2-10(17)8-16/h9-10H,1-5,7-8H2
InChIKeyLCLXYMFKYNOOMJ-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.47
Rot. Bonds2

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3,3,3-trifluoropropanenitrile

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3,3,3-trifluoropropanenitrile (PubChem CID 103367969) has the molecular formula C11H16F3N3 and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3,3,3-trifluoropropanenitrile
PubChem CID103367969
Molecular FormulaC11H16F3N3
Molecular Weight247.26 g/mol
Exact Mass247.13
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3,3,3-trifluoropropanenitrile
SMILESN#CC(CN1CCN2CCCC2C1)C(F)(F)F
InChIInChI=1S/C11H16F3N3/c12-11(13,14)9(6-15)7-16-4-5-17-3-1-2-10(17)8-16/h9-10H,1-5,7-8H2
InChIKeyLCLXYMFKYNOOMJ-UHFFFAOYSA-N
XLogP1.47
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3,3-trimethylbutyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 83147460
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetonitrile
CID 112734061
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-aminobutanenitrile
CID 79943861
(2S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-2-amine
CID 103934754
3,3,3-trifluoro-2-[(3-hydroxyazetidin-1-yl)methyl]propanenitrile
CID 103372187
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-cyclopropylethanol
CID 79943771
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(propan-2-ylamino)propanenitrile
CID 63150560
2-(cyclopentylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79038048
(2S)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-2-ol
CID 103935255
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4,4-dimethylpentan-1-amine
CID 107473555
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(methylamino)propanenitrile
CID 79943938
2-(2-chloroethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochloride
CID 159084845

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3,3,3-trifluoropropanenitrile (CID 103367969) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3,3,3-trifluoropropanenitrile is N#CC(CN1CCN2CCCC2C1)C(F)(F)F.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3,3,3-trifluoropropanenitrile?
The InChIKey is LCLXYMFKYNOOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3/c12-11(13,14)9(6-15)7-16-4-5-17-3-1-2-10(17)8-16/h9-10H,1-5,7-8H2.
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3,3,3-trifluoropropanenitrile?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3,3,3-trifluoropropanenitrile has a molecular weight of 247.26 g/mol, XLogP of 1.47, 2 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-ylmethyl)-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103367969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).