3-fluoro-N'-hydroxy-4-[[methyl(3-oxopropyl)amino]methyl]benzenecarboximidamide

C12H16FN3O2 — CID 129171486

IUPAC3-fluoro-N'-hydroxy-4-[[methyl(3-oxopropyl)amino]methyl]benzenecarboximidamide
SMILESCN(CCC=O)Cc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C12H16FN3O2/c1-16(5-2-6-17)8-10-4-3-9(7-11(10)13)12(14)15-18/h3-4,6-7,18H,2,5,8H2,1H3,(H2,14,15)
InChIKeyJKUBRJNFCSMRAD-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.94
Rot. Bonds6

About 3-fluoro-N'-hydroxy-4-[[methyl(3-oxopropyl)amino]methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[[methyl(3-oxopropyl)amino]methyl]benzenecarboximidamide (PubChem CID 129171486) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[[methyl(3-oxopropyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[[methyl(3-oxopropyl)amino]methyl]benzenecarboximidamide
PubChem CID129171486
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name3-fluoro-N'-hydroxy-4-[[methyl(3-oxopropyl)amino]methyl]benzenecarboximidamide
SMILESCN(CCC=O)Cc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C12H16FN3O2/c1-16(5-2-6-17)8-10-4-3-9(7-11(10)13)12(14)15-18/h3-4,6-7,18H,2,5,8H2,1H3,(H2,14,15)
InChIKeyJKUBRJNFCSMRAD-UHFFFAOYSA-N
XLogP0.94
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-fluoro-N'-hydroxy-4-[[methyl(3-oxopropyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[[methyl(3-oxopropyl)amino]methyl]benzenecarboximidamide (CID 129171486) is 3-fluoro-N'-hydroxy-4-[[methyl(3-oxopropyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[[methyl(3-oxopropyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[[methyl(3-oxopropyl)amino]methyl]benzenecarboximidamide is CN(CCC=O)Cc1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[[methyl(3-oxopropyl)amino]methyl]benzenecarboximidamide?
The InChIKey is JKUBRJNFCSMRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-16(5-2-6-17)8-10-4-3-9(7-11(10)13)12(14)15-18/h3-4,6-7,18H,2,5,8H2,1H3,(H2,14,15).
What are the key properties of 3-fluoro-N'-hydroxy-4-[[methyl(3-oxopropyl)amino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[[methyl(3-oxopropyl)amino]methyl]benzenecarboximidamide has a molecular weight of 253.28 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[[methyl(3-oxopropyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 129171486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).