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

C12H22F3N3O2 — CID 103369337

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide
SMILESCCCOC1CCCN(CC(C(N)=NO)C(F)(F)F)C1
InChIInChI=1S/C12H22F3N3O2/c1-2-6-20-9-4-3-5-18(7-9)8-10(11(16)17-19)12(13,14)15/h9-10,19H,2-8H2,1H3,(H2,16,17)
InChIKeyRMNLCWIBLWIVAJ-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.80
Rot. Bonds6

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

3,3,3-trifluoro-N'-hydroxy-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide (PubChem CID 103369337) has the molecular formula C12H22F3N3O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide
PubChem CID103369337
Molecular FormulaC12H22F3N3O2
Molecular Weight297.32 g/mol
Exact Mass297.17
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide
SMILESCCCOC1CCCN(CC(C(N)=NO)C(F)(F)F)C1
InChIInChI=1S/C12H22F3N3O2/c1-2-6-20-9-4-3-5-18(7-9)8-10(11(16)17-19)12(13,14)15/h9-10,19H,2-8H2,1H3,(H2,16,17)
InChIKeyRMNLCWIBLWIVAJ-UHFFFAOYSA-N
XLogP1.80
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.80
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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Related Compounds

N'-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboximidamide
CID 77039063
N'-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboximidamide
CID 77041682
N'-hydroxy-1-[2-(trifluoromethoxy)ethyl]piperidine-3-carboximidamide
CID 77100320
N'-hydroxy-1-[2-(trifluoromethoxy)ethyl]piperidine-4-carboximidamide
CID 77100321
N'-hydroxy-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine-2-carboximidamide
CID 79680790
3,3,3-trifluoro-N'-hydroxy-2-(morpholin-4-ylmethyl)propanimidamide
CID 103369204
3,3,3-trifluoro-N'-hydroxy-2-[(2-methylmorpholin-4-yl)methyl]propanimidamide
CID 103369210
3,3,3-trifluoro-N'-hydroxy-2-[(3-methylmorpholin-4-yl)methyl]propanimidamide
CID 103369257
2-[(2,5-dimethylmorpholin-4-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369258
2-[(2-ethylmorpholin-4-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369259
2-[(3-ethylmorpholin-4-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369270
2-[(4-ethoxypiperidin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369282

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide (CID 103369337) is 3,3,3-trifluoro-N'-hydroxy-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide is CCCOC1CCCN(CC(C(N)=NO)C(F)(F)F)C1.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide?
The InChIKey is RMNLCWIBLWIVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2/c1-2-6-20-9-4-3-5-18(7-9)8-10(11(16)17-19)12(13,14)15/h9-10,19H,2-8H2,1H3,(H2,16,17).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide has a molecular weight of 297.32 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide is sourced from PubChem (CID 103369337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).