3-fluoro-N'-hydroxy-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzenecarboximidamide

C14H15FIN3O3 — CID 54482409

IUPAC3-fluoro-N'-hydroxy-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzenecarboximidamide
SMILESCc1nocc1CCCOc1c(F)cc(C(N)=NO)cc1I
InChIInChI=1S/C14H15FIN3O3/c1-8-9(7-22-19-8)3-2-4-21-13-11(15)5-10(6-12(13)16)14(17)18-20/h5-7,20H,2-4H2,1H3,(H2,17,18)
InChIKeyXPXZVPYDVLBPIC-UHFFFAOYSA-N
MW419.19 g/mol
LogP2.83
Rot. Bonds6

About 3-fluoro-N'-hydroxy-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzenecarboximidamide

3-fluoro-N'-hydroxy-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzenecarboximidamide (PubChem CID 54482409) has the molecular formula C14H15FIN3O3 and a molecular weight of 419.19 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzenecarboximidamide
PubChem CID54482409
Molecular FormulaC14H15FIN3O3
Molecular Weight419.19 g/mol
Exact Mass419.01
IUPAC Name3-fluoro-N'-hydroxy-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzenecarboximidamide
SMILESCc1nocc1CCCOc1c(F)cc(C(N)=NO)cc1I
InChIInChI=1S/C14H15FIN3O3/c1-8-9(7-22-19-8)3-2-4-21-13-11(15)5-10(6-12(13)16)14(17)18-20/h5-7,20H,2-4H2,1H3,(H2,17,18)
InChIKeyXPXZVPYDVLBPIC-UHFFFAOYSA-N
XLogP2.83
TPSA93.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.19
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzenecarboximidamide (CID 54482409) is 3-fluoro-N'-hydroxy-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzenecarboximidamide is Cc1nocc1CCCOc1c(F)cc(C(N)=NO)cc1I.
What is the InChIKey of 3-fluoro-N'-hydroxy-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzenecarboximidamide?
The InChIKey is XPXZVPYDVLBPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FIN3O3/c1-8-9(7-22-19-8)3-2-4-21-13-11(15)5-10(6-12(13)16)14(17)18-20/h5-7,20H,2-4H2,1H3,(H2,17,18).
What are the key properties of 3-fluoro-N'-hydroxy-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzenecarboximidamide?
3-fluoro-N'-hydroxy-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzenecarboximidamide has a molecular weight of 419.19 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-5-iodo-4-[3-(3-methyl-1,2-oxazol-4-yl)propoxy]benzenecarboximidamide is sourced from PubChem (CID 54482409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).