2-[(1,4-dioxan-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C9H16F3N3O3 — CID 103369749

IUPAC2-[(1,4-dioxan-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CNCC1COCCO1)C(F)(F)F
InChIInChI=1S/C9H16F3N3O3/c10-9(11,12)7(8(13)15-16)4-14-3-6-5-17-1-2-18-6/h6-7,14,16H,1-5H2,(H2,13,15)
InChIKeyXEMRQWDXEJQVQE-UHFFFAOYSA-N
MW271.24 g/mol
LogP-0.08
Rot. Bonds5

About 2-[(1,4-dioxan-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[(1,4-dioxan-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369749) has the molecular formula C9H16F3N3O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-[(1,4-dioxan-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(1,4-dioxan-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369749
Molecular FormulaC9H16F3N3O3
Molecular Weight271.24 g/mol
Exact Mass271.11
IUPAC Name2-[(1,4-dioxan-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CNCC1COCCO1)C(F)(F)F
InChIInChI=1S/C9H16F3N3O3/c10-9(11,12)7(8(13)15-16)4-14-3-6-5-17-1-2-18-6/h6-7,14,16H,1-5H2,(H2,13,15)
InChIKeyXEMRQWDXEJQVQE-UHFFFAOYSA-N
XLogP-0.08
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanimidamide
CID 77028730
N'-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propyl]morpholine-2-carboximidamide
CID 79680420
3,3,3-trifluoro-N'-hydroxy-2-[(2-methylmorpholin-4-yl)methyl]propanimidamide
CID 103369210
2-[(2-ethylmorpholin-4-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369259
3,3,3-trifluoro-N'-hydroxy-2-[(2,2,6-trimethylmorpholin-4-yl)methyl]propanimidamide
CID 103369370
2-[(2-ethoxyethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369454
3,3,3-trifluoro-N'-hydroxy-2-[(3-morpholin-4-ylpropylamino)methyl]propanimidamide
CID 103369612
3,3,3-trifluoro-N'-hydroxy-2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]propanimidamide
CID 103369722
2-[(2-butoxyethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369764
3,3,3-trifluoro-N'-hydroxy-2-[(oxan-2-ylmethylamino)methyl]propanimidamide
CID 103369782
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-3-methoxypropyl)amino]methyl]propanimidamide
CID 103369872
3,3,3-trifluoro-N'-hydroxy-2-[[(4-methylmorpholin-2-yl)methylamino]methyl]propanimidamide
CID 103369956

Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dioxan-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(1,4-dioxan-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369749) is 2-[(1,4-dioxan-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(1,4-dioxan-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(1,4-dioxan-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is NC(=NO)C(CNCC1COCCO1)C(F)(F)F.
What is the InChIKey of 2-[(1,4-dioxan-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is XEMRQWDXEJQVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O3/c10-9(11,12)7(8(13)15-16)4-14-3-6-5-17-1-2-18-6/h6-7,14,16H,1-5H2,(H2,13,15).
What are the key properties of 2-[(1,4-dioxan-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[(1,4-dioxan-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 271.24 g/mol, XLogP of -0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dioxan-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).