3,3,3-trifluoro-N'-hydroxy-2-[[(6-oxopiperidin-3-yl)amino]methyl]propanimidamide

C9H15F3N4O2 — CID 103369708

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[(6-oxopiperidin-3-yl)amino]methyl]propanimidamide
SMILESNC(=NO)C(CNC1CCC(=O)NC1)C(F)(F)F
InChIInChI=1S/C9H15F3N4O2/c10-9(11,12)6(8(13)16-18)4-14-5-1-2-7(17)15-3-5/h5-6,14,18H,1-4H2,(H2,13,16)(H,15,17)
InChIKeyXPEAKQINXTZNGQ-UHFFFAOYSA-N
MW268.24 g/mol
LogP-0.22
Rot. Bonds4

About 3,3,3-trifluoro-N'-hydroxy-2-[[(6-oxopiperidin-3-yl)amino]methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[[(6-oxopiperidin-3-yl)amino]methyl]propanimidamide (PubChem CID 103369708) has the molecular formula C9H15F3N4O2 and a molecular weight of 268.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[(6-oxopiperidin-3-yl)amino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[(6-oxopiperidin-3-yl)amino]methyl]propanimidamide
PubChem CID103369708
Molecular FormulaC9H15F3N4O2
Molecular Weight268.24 g/mol
Exact Mass268.11
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[(6-oxopiperidin-3-yl)amino]methyl]propanimidamide
SMILESNC(=NO)C(CNC1CCC(=O)NC1)C(F)(F)F
InChIInChI=1S/C9H15F3N4O2/c10-9(11,12)6(8(13)16-18)4-14-5-1-2-7(17)15-3-5/h5-6,14,18H,1-4H2,(H2,13,16)(H,15,17)
InChIKeyXPEAKQINXTZNGQ-UHFFFAOYSA-N
XLogP-0.22
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
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 3,3,3-trifluoro-N'-hydroxy-2-[[(6-oxopiperidin-3-yl)amino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(6-oxopiperidin-3-yl)amino]methyl]propanimidamide (CID 103369708) is 3,3,3-trifluoro-N'-hydroxy-2-[[(6-oxopiperidin-3-yl)amino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[(6-oxopiperidin-3-yl)amino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[(6-oxopiperidin-3-yl)amino]methyl]propanimidamide is NC(=NO)C(CNC1CCC(=O)NC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[(6-oxopiperidin-3-yl)amino]methyl]propanimidamide?
The InChIKey is XPEAKQINXTZNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O2/c10-9(11,12)6(8(13)16-18)4-14-5-1-2-7(17)15-3-5/h5-6,14,18H,1-4H2,(H2,13,16)(H,15,17).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[(6-oxopiperidin-3-yl)amino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[(6-oxopiperidin-3-yl)amino]methyl]propanimidamide has a molecular weight of 268.24 g/mol, XLogP of -0.22, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[[(6-oxopiperidin-3-yl)amino]methyl]propanimidamide is sourced from PubChem (CID 103369708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).