3-fluoro-N'-hydroxy-4-(pyridin-4-ylmethoxy)benzenecarboximidamide

C13H12FN3O2 — CID 107666368

IUPAC3-fluoro-N'-hydroxy-4-(pyridin-4-ylmethoxy)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(OCc2ccncc2)c(F)c1
InChIInChI=1S/C13H12FN3O2/c14-11-7-10(13(15)17-18)1-2-12(11)19-8-9-3-5-16-6-4-9/h1-7,18H,8H2,(H2,15,17)
InChIKeyJSJWSDFIAKIHKT-UHFFFAOYSA-N
MW261.26 g/mol
LogP1.89
Rot. Bonds4

About 3-fluoro-N'-hydroxy-4-(pyridin-4-ylmethoxy)benzenecarboximidamide

3-fluoro-N'-hydroxy-4-(pyridin-4-ylmethoxy)benzenecarboximidamide (PubChem CID 107666368) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-(pyridin-4-ylmethoxy)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-(pyridin-4-ylmethoxy)benzenecarboximidamide
PubChem CID107666368
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name3-fluoro-N'-hydroxy-4-(pyridin-4-ylmethoxy)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(OCc2ccncc2)c(F)c1
InChIInChI=1S/C13H12FN3O2/c14-11-7-10(13(15)17-18)1-2-12(11)19-8-9-3-5-16-6-4-9/h1-7,18H,8H2,(H2,15,17)
InChIKeyJSJWSDFIAKIHKT-UHFFFAOYSA-N
XLogP1.89
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 51.89
H-Bond Donors ≤ 52
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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Related Compounds

3-fluoro-N'-hydroxy-4-(pyridin-3-ylmethoxy)benzenecarboximidamide
CID 107666338
3-fluoro-N'-hydroxy-4-(thiophen-3-ylmethoxy)benzenecarboximidamide
CID 107666373
4-[(5-chloro-2-fluorophenyl)methoxy]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107666251
4-[(2,6-dimethylphenyl)methoxy]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107666471
1-(diaminomethylidene)-2-[3-fluoro-4-(pyridin-4-ylmethoxy)phenyl]guanidine
CID 168605002
4-[(5-bromothiophen-2-yl)methoxy]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107666206
3-[(2-fluorophenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 74312754
3-chloro-4-[(4-chloro-3-fluorophenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 107881690
3-chloro-4-[(3,5-difluorophenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 105403786
4-(3-ethoxypropoxy)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107666346
3-fluoro-4-(2-pyridin-4-ylethoxy)benzenecarbothioamide
CID 107665812
4-(cyclopentylmethoxy)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77124857

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-(pyridin-4-ylmethoxy)benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-(pyridin-4-ylmethoxy)benzenecarboximidamide (CID 107666368) is 3-fluoro-N'-hydroxy-4-(pyridin-4-ylmethoxy)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-(pyridin-4-ylmethoxy)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-(pyridin-4-ylmethoxy)benzenecarboximidamide is N/C(=N/O)c1ccc(OCc2ccncc2)c(F)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-(pyridin-4-ylmethoxy)benzenecarboximidamide?
The InChIKey is JSJWSDFIAKIHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c14-11-7-10(13(15)17-18)1-2-12(11)19-8-9-3-5-16-6-4-9/h1-7,18H,8H2,(H2,15,17).
What are the key properties of 3-fluoro-N'-hydroxy-4-(pyridin-4-ylmethoxy)benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-(pyridin-4-ylmethoxy)benzenecarboximidamide has a molecular weight of 261.26 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-(pyridin-4-ylmethoxy)benzenecarboximidamide is sourced from PubChem (CID 107666368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).