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

C12H16FN3O3 — CID 81202977

IUPAC3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(N2CCOC(CO)C2)c(F)c1
InChIInChI=1S/C12H16FN3O3/c13-10-5-8(12(14)15-18)1-2-11(10)16-3-4-19-9(6-16)7-17/h1-2,5,9,17-18H,3-4,6-7H2,(H2,14,15)
InChIKeyAFLRXNUZTAWRNM-UHFFFAOYSA-N
MW269.28 g/mol
LogP0.12
Rot. Bonds3

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

3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide (PubChem CID 81202977) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide
PubChem CID81202977
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(N2CCOC(CO)C2)c(F)c1
InChIInChI=1S/C12H16FN3O3/c13-10-5-8(12(14)15-18)1-2-11(10)16-3-4-19-9(6-16)7-17/h1-2,5,9,17-18H,3-4,6-7H2,(H2,14,15)
InChIKeyAFLRXNUZTAWRNM-UHFFFAOYSA-N
XLogP0.12
TPSA91.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.12
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)morpholin-4-yl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide (CID 81202977) is 3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide is N/C(=N/O)c1ccc(N2CCOC(CO)C2)c(F)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide?
The InChIKey is AFLRXNUZTAWRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c13-10-5-8(12(14)15-18)1-2-11(10)16-3-4-19-9(6-16)7-17/h1-2,5,9,17-18H,3-4,6-7H2,(H2,14,15).
What are the key properties of 3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[2-(hydroxymethyl)morpholin-4-yl]benzenecarboximidamide has a molecular weight of 269.28 g/mol, XLogP of 0.12, 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)morpholin-4-yl]benzenecarboximidamide is sourced from PubChem (CID 81202977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).