2-(2,2-difluoroethoxy)-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide

C11H13F2N3O2 — CID 82004477

IUPAC2-(2,2-difluoroethoxy)-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
SMILESN/C(=N/O)c1cc2c(nc1OCC(F)F)CCC2
InChIInChI=1S/C11H13F2N3O2/c12-9(13)5-18-11-7(10(14)16-17)4-6-2-1-3-8(6)15-11/h4,9,17H,1-3,5H2,(H2,14,16)
InChIKeyAOHJQAUCRAFZEL-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.31
Rot. Bonds4

About 2-(2,2-difluoroethoxy)-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide

2-(2,2-difluoroethoxy)-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide (PubChem CID 82004477) has the molecular formula C11H13F2N3O2 and a molecular weight of 257.24 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
PubChem CID82004477
Molecular FormulaC11H13F2N3O2
Molecular Weight257.24 g/mol
Exact Mass257.10
IUPAC Name2-(2,2-difluoroethoxy)-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
SMILESN/C(=N/O)c1cc2c(nc1OCC(F)F)CCC2
InChIInChI=1S/C11H13F2N3O2/c12-9(13)5-18-11-7(10(14)16-17)4-6-2-1-3-8(6)15-11/h4,9,17H,1-3,5H2,(H2,14,16)
InChIKeyAOHJQAUCRAFZEL-UHFFFAOYSA-N
XLogP1.31
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide?
The IUPAC name of 2-(2,2-difluoroethoxy)-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide (CID 82004477) is 2-(2,2-difluoroethoxy)-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide?
The canonical SMILES for 2-(2,2-difluoroethoxy)-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide is N/C(=N/O)c1cc2c(nc1OCC(F)F)CCC2.
What is the InChIKey of 2-(2,2-difluoroethoxy)-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide?
The InChIKey is AOHJQAUCRAFZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O2/c12-9(13)5-18-11-7(10(14)16-17)4-6-2-1-3-8(6)15-11/h4,9,17H,1-3,5H2,(H2,14,16).
What are the key properties of 2-(2,2-difluoroethoxy)-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide?
2-(2,2-difluoroethoxy)-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide has a molecular weight of 257.24 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide is sourced from PubChem (CID 82004477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).