5-fluoro-N'-hydroxy-2-[(3-hydroxybutylamino)methyl]benzenecarboximidamide

C12H18FN3O2 — CID 77050262

IUPAC5-fluoro-N'-hydroxy-2-[(3-hydroxybutylamino)methyl]benzenecarboximidamide
SMILESCC(O)CCNCc1ccc(F)cc1C(N)=NO
InChIInChI=1S/C12H18FN3O2/c1-8(17)4-5-15-7-9-2-3-10(13)6-11(9)12(14)16-18/h2-3,6,8,15,17-18H,4-5,7H2,1H3,(H2,14,16)
InChIKeyZNAGCAOVCWKBAL-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.78
Rot. Bonds6

About 5-fluoro-N'-hydroxy-2-[(3-hydroxybutylamino)methyl]benzenecarboximidamide

5-fluoro-N'-hydroxy-2-[(3-hydroxybutylamino)methyl]benzenecarboximidamide (PubChem CID 77050262) has the molecular formula C12H18FN3O2 and a molecular weight of 255.29 g/mol. Its IUPAC name is 5-fluoro-N'-hydroxy-2-[(3-hydroxybutylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-N'-hydroxy-2-[(3-hydroxybutylamino)methyl]benzenecarboximidamide
PubChem CID77050262
Molecular FormulaC12H18FN3O2
Molecular Weight255.29 g/mol
Exact Mass255.14
IUPAC Name5-fluoro-N'-hydroxy-2-[(3-hydroxybutylamino)methyl]benzenecarboximidamide
SMILESCC(O)CCNCc1ccc(F)cc1C(N)=NO
InChIInChI=1S/C12H18FN3O2/c1-8(17)4-5-15-7-9-2-3-10(13)6-11(9)12(14)16-18/h2-3,6,8,15,17-18H,4-5,7H2,1H3,(H2,14,16)
InChIKeyZNAGCAOVCWKBAL-UHFFFAOYSA-N
XLogP0.78
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3-hydroxybutylamino)methyl]benzenecarboximidamide?
The IUPAC name of 5-fluoro-N'-hydroxy-2-[(3-hydroxybutylamino)methyl]benzenecarboximidamide (CID 77050262) is 5-fluoro-N'-hydroxy-2-[(3-hydroxybutylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-N'-hydroxy-2-[(3-hydroxybutylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 5-fluoro-N'-hydroxy-2-[(3-hydroxybutylamino)methyl]benzenecarboximidamide is CC(O)CCNCc1ccc(F)cc1C(N)=NO.
What is the InChIKey of 5-fluoro-N'-hydroxy-2-[(3-hydroxybutylamino)methyl]benzenecarboximidamide?
The InChIKey is ZNAGCAOVCWKBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O2/c1-8(17)4-5-15-7-9-2-3-10(13)6-11(9)12(14)16-18/h2-3,6,8,15,17-18H,4-5,7H2,1H3,(H2,14,16).
What are the key properties of 5-fluoro-N'-hydroxy-2-[(3-hydroxybutylamino)methyl]benzenecarboximidamide?
5-fluoro-N'-hydroxy-2-[(3-hydroxybutylamino)methyl]benzenecarboximidamide has a molecular weight of 255.29 g/mol, XLogP of 0.78, 6 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-[(3-hydroxybutylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 77050262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).