3-fluoro-N'-hydroxy-4-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide

C14H20FN3O2 — CID 77032733

IUPAC3-fluoro-N'-hydroxy-4-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(CNCC2CCCCO2)c(F)c1
InChIInChI=1S/C14H20FN3O2/c15-13-7-10(14(16)18-19)4-5-11(13)8-17-9-12-3-1-2-6-20-12/h4-5,7,12,17,19H,1-3,6,8-9H2,(H2,16,18)
InChIKeyLYWOAXLCZGQYAV-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.58
Rot. Bonds5

About 3-fluoro-N'-hydroxy-4-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide (PubChem CID 77032733) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide
PubChem CID77032733
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name3-fluoro-N'-hydroxy-4-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(CNCC2CCCCO2)c(F)c1
InChIInChI=1S/C14H20FN3O2/c15-13-7-10(14(16)18-19)4-5-11(13)8-17-9-12-3-1-2-6-20-12/h4-5,7,12,17,19H,1-3,6,8-9H2,(H2,16,18)
InChIKeyLYWOAXLCZGQYAV-UHFFFAOYSA-N
XLogP1.58
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.58
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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Related Compounds

4-[(cyclopentylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77030237
3-fluoro-N'-hydroxy-4-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide
CID 77031208
4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026658
3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
CID 113463881
N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxolane-2-carboxamide
CID 76995430
4-(cyclopentylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76982852
3-fluoro-4-[(oxolan-2-ylmethylamino)methyl]benzonitrile
CID 43199304
3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide
CID 115360512
3-fluoro-N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzenecarboximidamide
CID 106101839
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(oxan-2-yl)methanamine
CID 112731312
3-fluoro-N'-hydroxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide
CID 77031243
3-fluoro-N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]benzenecarboximidamide
CID 107853275

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide (CID 77032733) is 3-fluoro-N'-hydroxy-4-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide is NC(=NO)c1ccc(CNCC2CCCCO2)c(F)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide?
The InChIKey is LYWOAXLCZGQYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c15-13-7-10(14(16)18-19)4-5-11(13)8-17-9-12-3-1-2-6-20-12/h4-5,7,12,17,19H,1-3,6,8-9H2,(H2,16,18).
What are the key properties of 3-fluoro-N'-hydroxy-4-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide has a molecular weight of 281.33 g/mol, XLogP of 1.58, 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-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 77032733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).