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

C13H20FN3O2 — CID 54994077

IUPAC3-fluoro-N'-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
SMILESCC(C)N(CCCO)c1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C13H20FN3O2/c1-9(2)17(6-3-7-18)12-5-4-10(8-11(12)14)13(15)16-19/h4-5,8-9,18-19H,3,6-7H2,1-2H3,(H2,15,16)
InChIKeyCMDLYBFGOJBPLF-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.52
Rot. Bonds6

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

3-fluoro-N'-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide (PubChem CID 54994077) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
PubChem CID54994077
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Name3-fluoro-N'-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
SMILESCC(C)N(CCCO)c1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C13H20FN3O2/c1-9(2)17(6-3-7-18)12-5-4-10(8-11(12)14)13(15)16-19/h4-5,8-9,18-19H,3,6-7H2,1-2H3,(H2,15,16)
InChIKeyCMDLYBFGOJBPLF-UHFFFAOYSA-N
XLogP1.52
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.52
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-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide (CID 54994077) is 3-fluoro-N'-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide is CC(C)N(CCCO)c1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide?
The InChIKey is CMDLYBFGOJBPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-9(2)17(6-3-7-18)12-5-4-10(8-11(12)14)13(15)16-19/h4-5,8-9,18-19H,3,6-7H2,1-2H3,(H2,15,16).
What are the key properties of 3-fluoro-N'-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide has a molecular weight of 269.32 g/mol, XLogP of 1.52, 6 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-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 54994077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).