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

C13H20FN3O2 — CID 77112839

IUPAC5-fluoro-N'-hydroxy-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzenecarboximidamide
SMILESCC(CCO)CNCc1ccc(F)cc1C(N)=NO
InChIInChI=1S/C13H20FN3O2/c1-9(4-5-18)7-16-8-10-2-3-11(14)6-12(10)13(15)17-19/h2-3,6,9,16,18-19H,4-5,7-8H2,1H3,(H2,15,17)
InChIKeyHRPYHSVFRZULOL-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.03
Rot. Bonds7

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

5-fluoro-N'-hydroxy-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzenecarboximidamide (PubChem CID 77112839) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is 5-fluoro-N'-hydroxy-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-N'-hydroxy-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzenecarboximidamide
PubChem CID77112839
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Name5-fluoro-N'-hydroxy-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzenecarboximidamide
SMILESCC(CCO)CNCc1ccc(F)cc1C(N)=NO
InChIInChI=1S/C13H20FN3O2/c1-9(4-5-18)7-16-8-10-2-3-11(14)6-12(10)13(15)17-19/h2-3,6,9,16,18-19H,4-5,7-8H2,1H3,(H2,15,17)
InChIKeyHRPYHSVFRZULOL-UHFFFAOYSA-N
XLogP1.03
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.03
H-Bond Donors ≤ 54
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-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 5-fluoro-N'-hydroxy-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzenecarboximidamide (CID 77112839) is 5-fluoro-N'-hydroxy-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-N'-hydroxy-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 5-fluoro-N'-hydroxy-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzenecarboximidamide is CC(CCO)CNCc1ccc(F)cc1C(N)=NO.
What is the InChIKey of 5-fluoro-N'-hydroxy-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzenecarboximidamide?
The InChIKey is HRPYHSVFRZULOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-9(4-5-18)7-16-8-10-2-3-11(14)6-12(10)13(15)17-19/h2-3,6,9,16,18-19H,4-5,7-8H2,1H3,(H2,15,17).
What are the key properties of 5-fluoro-N'-hydroxy-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzenecarboximidamide?
5-fluoro-N'-hydroxy-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzenecarboximidamide has a molecular weight of 269.32 g/mol, XLogP of 1.03, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N'-hydroxy-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 77112839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).