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

C9H16F3N3O2 — CID 103369286

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide
SMILESNC(=NO)C(CN1CCCC1CO)C(F)(F)F
InChIInChI=1S/C9H16F3N3O2/c10-9(11,12)7(8(13)14-17)4-15-3-1-2-6(15)5-16/h6-7,16-17H,1-5H2,(H2,13,14)
InChIKeyGMXLGSMNSILFDO-UHFFFAOYSA-N
MW255.24 g/mol
LogP0.37
Rot. Bonds4

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

3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide (PubChem CID 103369286) has the molecular formula C9H16F3N3O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide
PubChem CID103369286
Molecular FormulaC9H16F3N3O2
Molecular Weight255.24 g/mol
Exact Mass255.12
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide
SMILESNC(=NO)C(CN1CCCC1CO)C(F)(F)F
InChIInChI=1S/C9H16F3N3O2/c10-9(11,12)7(8(13)14-17)4-15-3-1-2-6(15)5-16/h6-7,16-17H,1-5H2,(H2,13,14)
InChIKeyGMXLGSMNSILFDO-UHFFFAOYSA-N
XLogP0.37
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 50.37
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)piperidin-1-yl]methyl]propanimidamide
CID 103369285
2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369343
3,3,3-trifluoro-N'-hydroxy-2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]propanimidamide
CID 103369396
3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]propanimidamide
CID 103370250
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
(Z)-2-(4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl)-N'-hydroxyacetimidamide
CID 121204082
2-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N'-hydroxyethanimidamide
CID 129500401
2-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N'-hydroxyethanimidamide
CID 129500402
3-[2-(Hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanimidamide
CID 61407292

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide (CID 103369286) is 3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide is NC(=NO)C(CN1CCCC1CO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide?
The InChIKey is GMXLGSMNSILFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O2/c10-9(11,12)7(8(13)14-17)4-15-3-1-2-6(15)5-16/h6-7,16-17H,1-5H2,(H2,13,14).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanimidamide has a molecular weight of 255.24 g/mol, XLogP of 0.37, 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)pyrrolidin-1-yl]methyl]propanimidamide is sourced from PubChem (CID 103369286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).