3-fluoro-N'-hydroxy-4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide

C14H20FN3O3 — CID 106299239

IUPAC3-fluoro-N'-hydroxy-4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CNC2(CO)CCOCC2)c(F)c1
InChIInChI=1S/C14H20FN3O3/c15-12-7-10(13(16)18-20)1-2-11(12)8-17-14(9-19)3-5-21-6-4-14/h1-2,7,17,19-20H,3-6,8-9H2,(H2,16,18)
InChIKeyZQQUENZBTLOVNI-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.55
Rot. Bonds5

About 3-fluoro-N'-hydroxy-4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide (PubChem CID 106299239) has the molecular formula C14H20FN3O3 and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide
PubChem CID106299239
Molecular FormulaC14H20FN3O3
Molecular Weight297.33 g/mol
Exact Mass297.15
IUPAC Name3-fluoro-N'-hydroxy-4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CNC2(CO)CCOCC2)c(F)c1
InChIInChI=1S/C14H20FN3O3/c15-12-7-10(13(16)18-20)1-2-11(12)8-17-14(9-19)3-5-21-6-4-14/h1-2,7,17,19-20H,3-6,8-9H2,(H2,16,18)
InChIKeyZQQUENZBTLOVNI-UHFFFAOYSA-N
XLogP0.55
TPSA100.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.55
H-Bond Donors ≤ 54
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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Related Compounds

3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide
CID 165399365
3-fluoro-N'-hydroxy-4-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 24695510
3-fluoro-N'-hydroxy-4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 24708259
3-fluoro-N'-hydroxy-4-(morpholin-4-ylmethyl)benzenecarboximidamide
CID 24710869
3-fluoro-N'-hydroxy-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43133174
3-fluoro-N'-hydroxy-4-[(3-methylmorpholin-4-yl)methyl]benzenecarboximidamide
CID 43542178
3-fluoro-N'-hydroxy-4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43590327
3-fluoro-N'-hydroxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzenecarboximidamide
CID 43592111
3-fluoro-N'-hydroxy-4-[[methyl(oxan-4-yl)amino]methyl]benzenecarboximidamide
CID 43611237
4-[(3-ethylmorpholin-4-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43613258
3-fluoro-N'-hydroxy-4-[[2-hydroxyethyl(methyl)amino]methyl]benzenecarboximidamide
CID 54879443
4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 54879771

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide (CID 106299239) is 3-fluoro-N'-hydroxy-4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide is N/C(=N/O)c1ccc(CNC2(CO)CCOCC2)c(F)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide?
The InChIKey is ZQQUENZBTLOVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3/c15-12-7-10(13(16)18-20)1-2-11(12)8-17-14(9-19)3-5-21-6-4-14/h1-2,7,17,19-20H,3-6,8-9H2,(H2,16,18).
What are the key properties of 3-fluoro-N'-hydroxy-4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide has a molecular weight of 297.33 g/mol, XLogP of 0.55, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 106299239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).