3-fluoro-N'-hydroxy-4-[[2-hydroxyethyl(methyl)amino]methyl]benzenecarboximidamide

C11H16FN3O2 — CID 54879443

IUPAC3-fluoro-N'-hydroxy-4-[[2-hydroxyethyl(methyl)amino]methyl]benzenecarboximidamide
SMILESCN(CCO)Cc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C11H16FN3O2/c1-15(4-5-16)7-9-3-2-8(6-10(9)12)11(13)14-17/h2-3,6,16-17H,4-5,7H2,1H3,(H2,13,14)
InChIKeyQRJDCGWLQUPHTE-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.34
Rot. Bonds5

About 3-fluoro-N'-hydroxy-4-[[2-hydroxyethyl(methyl)amino]methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[[2-hydroxyethyl(methyl)amino]methyl]benzenecarboximidamide (PubChem CID 54879443) has the molecular formula C11H16FN3O2 and a molecular weight of 241.27 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[[2-hydroxyethyl(methyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[[2-hydroxyethyl(methyl)amino]methyl]benzenecarboximidamide
PubChem CID54879443
Molecular FormulaC11H16FN3O2
Molecular Weight241.27 g/mol
Exact Mass241.12
IUPAC Name3-fluoro-N'-hydroxy-4-[[2-hydroxyethyl(methyl)amino]methyl]benzenecarboximidamide
SMILESCN(CCO)Cc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C11H16FN3O2/c1-15(4-5-16)7-9-3-2-8(6-10(9)12)11(13)14-17/h2-3,6,16-17H,4-5,7H2,1H3,(H2,13,14)
InChIKeyQRJDCGWLQUPHTE-UHFFFAOYSA-N
XLogP0.34
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.34
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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[[2-hydroxyethyl(methyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[[2-hydroxyethyl(methyl)amino]methyl]benzenecarboximidamide (CID 54879443) is 3-fluoro-N'-hydroxy-4-[[2-hydroxyethyl(methyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[[2-hydroxyethyl(methyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[[2-hydroxyethyl(methyl)amino]methyl]benzenecarboximidamide is CN(CCO)Cc1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[[2-hydroxyethyl(methyl)amino]methyl]benzenecarboximidamide?
The InChIKey is QRJDCGWLQUPHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O2/c1-15(4-5-16)7-9-3-2-8(6-10(9)12)11(13)14-17/h2-3,6,16-17H,4-5,7H2,1H3,(H2,13,14).
What are the key properties of 3-fluoro-N'-hydroxy-4-[[2-hydroxyethyl(methyl)amino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[[2-hydroxyethyl(methyl)amino]methyl]benzenecarboximidamide has a molecular weight of 241.27 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[[2-hydroxyethyl(methyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 54879443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).