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

C9H16F3N3O — CID 103369283

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(3-methylpyrrolidin-1-yl)methyl]propanimidamide
SMILESCC1CCN(CC(C(N)=NO)C(F)(F)F)C1
InChIInChI=1S/C9H16F3N3O/c1-6-2-3-15(4-6)5-7(8(13)14-16)9(10,11)12/h6-7,16H,2-5H2,1H3,(H2,13,14)
InChIKeyJJCNMQDTEYZTHT-UHFFFAOYSA-N
MW239.24 g/mol
LogP1.25
Rot. Bonds3

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

3,3,3-trifluoro-N'-hydroxy-2-[(3-methylpyrrolidin-1-yl)methyl]propanimidamide (PubChem CID 103369283) has the molecular formula C9H16F3N3O and a molecular weight of 239.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(3-methylpyrrolidin-1-yl)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(3-methylpyrrolidin-1-yl)methyl]propanimidamide
PubChem CID103369283
Molecular FormulaC9H16F3N3O
Molecular Weight239.24 g/mol
Exact Mass239.12
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(3-methylpyrrolidin-1-yl)methyl]propanimidamide
SMILESCC1CCN(CC(C(N)=NO)C(F)(F)F)C1
InChIInChI=1S/C9H16F3N3O/c1-6-2-3-15(4-6)5-7(8(13)14-16)9(10,11)12/h6-7,16H,2-5H2,1H3,(H2,13,14)
InChIKeyJJCNMQDTEYZTHT-UHFFFAOYSA-N
XLogP1.25
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(3-methylpyrrolidin-1-yl)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(3-methylpyrrolidin-1-yl)methyl]propanimidamide (CID 103369283) is 3,3,3-trifluoro-N'-hydroxy-2-[(3-methylpyrrolidin-1-yl)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(3-methylpyrrolidin-1-yl)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(3-methylpyrrolidin-1-yl)methyl]propanimidamide is CC1CCN(CC(C(N)=NO)C(F)(F)F)C1.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(3-methylpyrrolidin-1-yl)methyl]propanimidamide?
The InChIKey is JJCNMQDTEYZTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O/c1-6-2-3-15(4-6)5-7(8(13)14-16)9(10,11)12/h6-7,16H,2-5H2,1H3,(H2,13,14).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(3-methylpyrrolidin-1-yl)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(3-methylpyrrolidin-1-yl)methyl]propanimidamide has a molecular weight of 239.24 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[(3-methylpyrrolidin-1-yl)methyl]propanimidamide is sourced from PubChem (CID 103369283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).