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

C10H18F3N3O2 — CID 103370250

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]propanimidamide
SMILESCC1CCN(CC(C(N)=NO)C(F)(F)F)C1CO
InChIInChI=1S/C10H18F3N3O2/c1-6-2-3-16(8(6)5-17)4-7(9(14)15-18)10(11,12)13/h6-8,17-18H,2-5H2,1H3,(H2,14,15)
InChIKeyZLCUBJPFALMWBF-UHFFFAOYSA-N
MW269.27 g/mol
LogP0.61
Rot. Bonds4

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

3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]propanimidamide (PubChem CID 103370250) has the molecular formula C10H18F3N3O2 and a molecular weight of 269.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]propanimidamide
PubChem CID103370250
Molecular FormulaC10H18F3N3O2
Molecular Weight269.27 g/mol
Exact Mass269.14
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]propanimidamide
SMILESCC1CCN(CC(C(N)=NO)C(F)(F)F)C1CO
InChIInChI=1S/C10H18F3N3O2/c1-6-2-3-16(8(6)5-17)4-7(9(14)15-18)10(11,12)13/h6-8,17-18H,2-5H2,1H3,(H2,14,15)
InChIKeyZLCUBJPFALMWBF-UHFFFAOYSA-N
XLogP0.61
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
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

3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide
CID 103369286
3,3,3-Trifluoro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide
CID 103370609
3,3,3-Trifluoro-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]propanimidamide
CID 103370845
3,3,3-trifluoro-N'-hydroxy-2-[[5-hydroxypentyl(methyl)amino]methyl]propanimidamide
CID 107200090
3,3,3-trifluoro-N'-hydroxy-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]propanimidamide
CID 113808084
3,3,3-Trifluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]propanimidamide
CID 113808180
3-[2-(Hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanimidamide
CID 61407292
N'-hydroxy-4-[2-(hydroxymethyl)pyrrolidin-1-yl]butanimidamide
CID 61407671
N'-hydroxy-3-[2-(hydroxymethyl)pyrrolidin-1-yl]propanimidamide
CID 61407717
N'-hydroxy-3-[2-(hydroxymethyl)pyrrolidin-1-yl]pentanimidamide
CID 61407719
N'-hydroxy-3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanimidamide
CID 61407766
N'-hydroxy-3-[2-(hydroxymethyl)pyrrolidin-1-yl]butanimidamide
CID 61407767

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]propanimidamide (CID 103370250) is 3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]propanimidamide is CC1CCN(CC(C(N)=NO)C(F)(F)F)C1CO.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]propanimidamide?
The InChIKey is ZLCUBJPFALMWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O2/c1-6-2-3-16(8(6)5-17)4-7(9(14)15-18)10(11,12)13/h6-8,17-18H,2-5H2,1H3,(H2,14,15).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]propanimidamide has a molecular weight of 269.27 g/mol, XLogP of 0.61, 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-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]propanimidamide is sourced from PubChem (CID 103370250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).