3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarboximidamide

C13H18FN3O3 — CID 81203690

IUPAC3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarboximidamide
SMILESCC1COC(CO)CN1c1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C13H18FN3O3/c1-8-7-20-10(6-18)5-17(8)12-3-2-9(4-11(12)14)13(15)16-19/h2-4,8,10,18-19H,5-7H2,1H3,(H2,15,16)
InChIKeyIRCJKFBKDRUJMV-UHFFFAOYSA-N
MW283.30 g/mol
LogP0.51
Rot. Bonds3

About 3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarboximidamide (PubChem CID 81203690) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarboximidamide
PubChem CID81203690
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarboximidamide
SMILESCC1COC(CO)CN1c1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C13H18FN3O3/c1-8-7-20-10(6-18)5-17(8)12-3-2-9(4-11(12)14)13(15)16-19/h2-4,8,10,18-19H,5-7H2,1H3,(H2,15,16)
InChIKeyIRCJKFBKDRUJMV-UHFFFAOYSA-N
XLogP0.51
TPSA91.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarboximidamide (CID 81203690) is 3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarboximidamide is CC1COC(CO)CN1c1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarboximidamide?
The InChIKey is IRCJKFBKDRUJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-8-7-20-10(6-18)5-17(8)12-3-2-9(4-11(12)14)13(15)16-19/h2-4,8,10,18-19H,5-7H2,1H3,(H2,15,16).
What are the key properties of 3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarboximidamide has a molecular weight of 283.30 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarboximidamide is sourced from PubChem (CID 81203690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).