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

C12H18FN3O2 — CID 55061170

IUPAC3-fluoro-N'-hydroxy-4-[[2-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide
SMILESCC(O)CN(C)Cc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C12H18FN3O2/c1-8(17)6-16(2)7-10-4-3-9(5-11(10)13)12(14)15-18/h3-5,8,17-18H,6-7H2,1-2H3,(H2,14,15)
InChIKeyLIBFCRHFSSWPRP-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.73
Rot. Bonds5

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

3-fluoro-N'-hydroxy-4-[[2-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide (PubChem CID 55061170) has the molecular formula C12H18FN3O2 and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[[2-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[[2-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide
PubChem CID55061170
Molecular FormulaC12H18FN3O2
Molecular Weight255.29 g/mol
Exact Mass255.14
IUPAC Name3-fluoro-N'-hydroxy-4-[[2-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide
SMILESCC(O)CN(C)Cc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C12H18FN3O2/c1-8(17)6-16(2)7-10-4-3-9(5-11(10)13)12(14)15-18/h3-5,8,17-18H,6-7H2,1-2H3,(H2,14,15)
InChIKeyLIBFCRHFSSWPRP-UHFFFAOYSA-N
XLogP0.73
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.73
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-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[[2-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide (CID 55061170) is 3-fluoro-N'-hydroxy-4-[[2-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[[2-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[[2-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide is CC(O)CN(C)Cc1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[[2-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide?
The InChIKey is LIBFCRHFSSWPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O2/c1-8(17)6-16(2)7-10-4-3-9(5-11(10)13)12(14)15-18/h3-5,8,17-18H,6-7H2,1-2H3,(H2,14,15).
What are the key properties of 3-fluoro-N'-hydroxy-4-[[2-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[[2-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide has a molecular weight of 255.29 g/mol, XLogP of 0.73, 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-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 55061170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).