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

C9H18F3N3O2 — CID 103370176

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]propanimidamide
SMILESCN(CC(C(N)=NO)C(F)(F)F)C(C)(C)CO
InChIInChI=1S/C9H18F3N3O2/c1-8(2,5-16)15(3)4-6(7(13)14-17)9(10,11)12/h6,16-17H,4-5H2,1-3H3,(H2,13,14)
InChIKeyFGTIVGKERUDIOR-UHFFFAOYSA-N
MW257.26 g/mol
LogP0.61
Rot. Bonds5

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

3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]propanimidamide (PubChem CID 103370176) has the molecular formula C9H18F3N3O2 and a molecular weight of 257.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]propanimidamide
PubChem CID103370176
Molecular FormulaC9H18F3N3O2
Molecular Weight257.26 g/mol
Exact Mass257.14
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]propanimidamide
SMILESCN(CC(C(N)=NO)C(F)(F)F)C(C)(C)CO
InChIInChI=1S/C9H18F3N3O2/c1-8(2,5-16)15(3)4-6(7(13)14-17)9(10,11)12/h6,16-17H,4-5H2,1-3H3,(H2,13,14)
InChIKeyFGTIVGKERUDIOR-UHFFFAOYSA-N
XLogP0.61
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 50.61
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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Related Compounds

3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 54987483
N'-hydroxy-2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanimidamide
CID 54991981
3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 76204705
N'-hydroxy-2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanimidamide
CID 76204946
N'-hydroxy-3-[2-methylpropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanimidamide
CID 76917229
3-[ethyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 77100271
N'-hydroxy-2-methyl-3-[methyl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide
CID 77100273
N'-hydroxy-3-[2-methylpropyl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide
CID 77100280
3,3,3-trifluoro-N'-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]propanimidamide
CID 103369277
2-[[ethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369278
2-[[bis(2-methoxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369300
3,3,3-trifluoro-N'-hydroxy-2-[[2-hydroxyethyl(propyl)amino]methyl]propanimidamide
CID 103369303

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]propanimidamide (CID 103370176) is 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]propanimidamide is CN(CC(C(N)=NO)C(F)(F)F)C(C)(C)CO.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]propanimidamide?
The InChIKey is FGTIVGKERUDIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O2/c1-8(2,5-16)15(3)4-6(7(13)14-17)9(10,11)12/h6,16-17H,4-5H2,1-3H3,(H2,13,14).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]propanimidamide has a molecular weight of 257.26 g/mol, XLogP of 0.61, 5 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-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]propanimidamide is sourced from PubChem (CID 103370176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).