5-fluoro-N'-hydroxy-2-[methyl(oxan-4-yl)amino]benzenecarboximidamide

C13H18FN3O2 — CID 77004443

IUPAC5-fluoro-N'-hydroxy-2-[methyl(oxan-4-yl)amino]benzenecarboximidamide
SMILESCN(c1ccc(F)cc1C(N)=NO)C1CCOCC1
InChIInChI=1S/C13H18FN3O2/c1-17(10-4-6-19-7-5-10)12-3-2-9(14)8-11(12)13(15)16-18/h2-3,8,10,18H,4-7H2,1H3,(H2,15,16)
InChIKeyAPNUATAQMSMFIU-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.54
Rot. Bonds3

About 5-fluoro-N'-hydroxy-2-[methyl(oxan-4-yl)amino]benzenecarboximidamide

5-fluoro-N'-hydroxy-2-[methyl(oxan-4-yl)amino]benzenecarboximidamide (PubChem CID 77004443) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 5-fluoro-N'-hydroxy-2-[methyl(oxan-4-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-N'-hydroxy-2-[methyl(oxan-4-yl)amino]benzenecarboximidamide
PubChem CID77004443
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name5-fluoro-N'-hydroxy-2-[methyl(oxan-4-yl)amino]benzenecarboximidamide
SMILESCN(c1ccc(F)cc1C(N)=NO)C1CCOCC1
InChIInChI=1S/C13H18FN3O2/c1-17(10-4-6-19-7-5-10)12-3-2-9(14)8-11(12)13(15)16-18/h2-3,8,10,18H,4-7H2,1H3,(H2,15,16)
InChIKeyAPNUATAQMSMFIU-UHFFFAOYSA-N
XLogP1.54
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
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 5-fluoro-N'-hydroxy-2-[methyl(oxan-4-yl)amino]benzenecarboximidamide?
The IUPAC name of 5-fluoro-N'-hydroxy-2-[methyl(oxan-4-yl)amino]benzenecarboximidamide (CID 77004443) is 5-fluoro-N'-hydroxy-2-[methyl(oxan-4-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-N'-hydroxy-2-[methyl(oxan-4-yl)amino]benzenecarboximidamide?
The canonical SMILES for 5-fluoro-N'-hydroxy-2-[methyl(oxan-4-yl)amino]benzenecarboximidamide is CN(c1ccc(F)cc1C(N)=NO)C1CCOCC1.
What is the InChIKey of 5-fluoro-N'-hydroxy-2-[methyl(oxan-4-yl)amino]benzenecarboximidamide?
The InChIKey is APNUATAQMSMFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-17(10-4-6-19-7-5-10)12-3-2-9(14)8-11(12)13(15)16-18/h2-3,8,10,18H,4-7H2,1H3,(H2,15,16).
What are the key properties of 5-fluoro-N'-hydroxy-2-[methyl(oxan-4-yl)amino]benzenecarboximidamide?
5-fluoro-N'-hydroxy-2-[methyl(oxan-4-yl)amino]benzenecarboximidamide has a molecular weight of 267.30 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N'-hydroxy-2-[methyl(oxan-4-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 77004443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).