5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine

C9H13F3N2 — CID 118962480

IUPAC5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine
SMILESFC(F)(F)CN1CCC2=C(CNC2)C1
InChIInChI=1S/C9H13F3N2/c10-9(11,12)6-14-2-1-7-3-13-4-8(7)5-14/h13H,1-6H2
InChIKeyOXLIJQJGXVKYRY-UHFFFAOYSA-N
MW206.21 g/mol
LogP1.15
Rot. Bonds1

About 5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine

5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine (PubChem CID 118962480) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine
PubChem CID118962480
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine
SMILESFC(F)(F)CN1CCC2=C(CNC2)C1
InChIInChI=1S/C9H13F3N2/c10-9(11,12)6-14-2-1-7-3-13-4-8(7)5-14/h13H,1-6H2
InChIKeyOXLIJQJGXVKYRY-UHFFFAOYSA-N
XLogP1.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine?
The IUPAC name of 5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine (CID 118962480) is 5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine.
What is the SMILES notation for 5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine?
The canonical SMILES for 5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine is FC(F)(F)CN1CCC2=C(CNC2)C1.
What is the InChIKey of 5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine?
The InChIKey is OXLIJQJGXVKYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c10-9(11,12)6-14-2-1-7-3-13-4-8(7)5-14/h13H,1-6H2.
What are the key properties of 5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine?
5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine has a molecular weight of 206.21 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethyl)-1,2,3,4,6,7-hexahydropyrrolo[3,4-c]pyridine is sourced from PubChem (CID 118962480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).