1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2,2,2-trifluoroethanone

C9H13F3N2O — CID 89191101

IUPAC1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CC2CCCNC2C1)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)8(15)14-4-6-2-1-3-13-7(6)5-14/h6-7,13H,1-5H2
InChIKeyWXLKTRQHICXYJB-UHFFFAOYSA-N
MW222.21 g/mol
LogP0.76
Rot. Bonds

About 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2,2,2-trifluoroethanone

1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2,2,2-trifluoroethanone (PubChem CID 89191101) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2,2,2-trifluoroethanone
PubChem CID89191101
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CC2CCCNC2C1)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)8(15)14-4-6-2-1-3-13-7(6)5-14/h6-7,13H,1-5H2
InChIKeyWXLKTRQHICXYJB-UHFFFAOYSA-N
XLogP0.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2,2,2-trifluoroethanone (CID 89191101) is 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2,2,2-trifluoroethanone is O=C(N1CC2CCCNC2C1)C(F)(F)F.
What is the InChIKey of 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2,2,2-trifluoroethanone?
The InChIKey is WXLKTRQHICXYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c10-9(11,12)8(15)14-4-6-2-1-3-13-7(6)5-14/h6-7,13H,1-5H2.
What are the key properties of 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2,2,2-trifluoroethanone?
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2,2,2-trifluoroethanone has a molecular weight of 222.21 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 89191101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).