3,3,3-trifluoro-N'-hydroxy-2-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]propanimidamide

C10H17F3N4O2 — CID 103369892

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]propanimidamide
SMILESCN1CC(NCC(C(N)=NO)C(F)(F)F)CCC1=O
InChIInChI=1S/C10H17F3N4O2/c1-17-5-6(2-3-8(17)18)15-4-7(9(14)16-19)10(11,12)13/h6-7,15,19H,2-5H2,1H3,(H2,14,16)
InChIKeyBCVNBWYHMBMCTG-UHFFFAOYSA-N
MW282.27 g/mol
LogP0.12
Rot. Bonds4

About 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]propanimidamide (PubChem CID 103369892) has the molecular formula C10H17F3N4O2 and a molecular weight of 282.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]propanimidamide
PubChem CID103369892
Molecular FormulaC10H17F3N4O2
Molecular Weight282.27 g/mol
Exact Mass282.13
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]propanimidamide
SMILESCN1CC(NCC(C(N)=NO)C(F)(F)F)CCC1=O
InChIInChI=1S/C10H17F3N4O2/c1-17-5-6(2-3-8(17)18)15-4-7(9(14)16-19)10(11,12)13/h6-7,15,19H,2-5H2,1H3,(H2,14,16)
InChIKeyBCVNBWYHMBMCTG-UHFFFAOYSA-N
XLogP0.12
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 50.12
H-Bond Donors ≤ 53
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-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]propanimidamide (CID 103369892) is 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]propanimidamide is CN1CC(NCC(C(N)=NO)C(F)(F)F)CCC1=O.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]propanimidamide?
The InChIKey is BCVNBWYHMBMCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4O2/c1-17-5-6(2-3-8(17)18)15-4-7(9(14)16-19)10(11,12)13/h6-7,15,19H,2-5H2,1H3,(H2,14,16).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]propanimidamide has a molecular weight of 282.27 g/mol, XLogP of 0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]propanimidamide is sourced from PubChem (CID 103369892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).