1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone

C12H19F3N2O — CID 79013846

IUPAC1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone
SMILESO=C(CNCC(F)(F)F)N1CCCC2CCCC21
InChIInChI=1S/C12H19F3N2O/c13-12(14,15)8-16-7-11(18)17-6-2-4-9-3-1-5-10(9)17/h9-10,16H,1-8H2
InChIKeyKNUKJSWYHWAENA-UHFFFAOYSA-N
MW264.29 g/mol
LogP1.93
Rot. Bonds3

About 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone

1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone (PubChem CID 79013846) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone.

Molecular Properties

Compound Name1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone
PubChem CID79013846
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC Name1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone
SMILESO=C(CNCC(F)(F)F)N1CCCC2CCCC21
InChIInChI=1S/C12H19F3N2O/c13-12(14,15)8-16-7-11(18)17-6-2-4-9-3-1-5-10(9)17/h9-10,16H,1-8H2
InChIKeyKNUKJSWYHWAENA-UHFFFAOYSA-N
XLogP1.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The IUPAC name of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone (CID 79013846) is 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone.
What is the SMILES notation for 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The canonical SMILES for 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone is O=C(CNCC(F)(F)F)N1CCCC2CCCC21.
What is the InChIKey of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The InChIKey is KNUKJSWYHWAENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c13-12(14,15)8-16-7-11(18)17-6-2-4-9-3-1-5-10(9)17/h9-10,16H,1-8H2.
What are the key properties of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone has a molecular weight of 264.29 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone is sourced from PubChem (CID 79013846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).