5-fluoro-N'-hydroxy-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzenecarboximidamide

C12H14FN5O2 — CID 106400213

IUPAC5-fluoro-N'-hydroxy-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1cc(F)ccc1CNCCc1ncno1
InChIInChI=1S/C12H14FN5O2/c13-9-2-1-8(10(5-9)12(14)18-19)6-15-4-3-11-16-7-17-20-11/h1-2,5,7,15,19H,3-4,6H2,(H2,14,18)
InChIKeyDUWSPFWEYAUIAB-UHFFFAOYSA-N
MW279.28 g/mol
LogP0.64
Rot. Bonds6

About 5-fluoro-N'-hydroxy-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzenecarboximidamide

5-fluoro-N'-hydroxy-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzenecarboximidamide (PubChem CID 106400213) has the molecular formula C12H14FN5O2 and a molecular weight of 279.28 g/mol. Its IUPAC name is 5-fluoro-N'-hydroxy-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-N'-hydroxy-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzenecarboximidamide
PubChem CID106400213
Molecular FormulaC12H14FN5O2
Molecular Weight279.28 g/mol
Exact Mass279.11
IUPAC Name5-fluoro-N'-hydroxy-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1cc(F)ccc1CNCCc1ncno1
InChIInChI=1S/C12H14FN5O2/c13-9-2-1-8(10(5-9)12(14)18-19)6-15-4-3-11-16-7-17-20-11/h1-2,5,7,15,19H,3-4,6H2,(H2,14,18)
InChIKeyDUWSPFWEYAUIAB-UHFFFAOYSA-N
XLogP0.64
TPSA109.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103821573
5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
CID 77030935
5-fluoro-N'-hydroxy-2-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide
CID 77028697
5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide
CID 115520038
5-fluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]benzenecarboximidamide
CID 77028593
2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77065005
2-[[(4-bromophenyl)methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77025739
5-fluoro-N'-hydroxy-2-[[(1-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
CID 114100382
2-[[4-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylacetamide
CID 77027983
2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026447
2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029143
2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77027172

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N'-hydroxy-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzenecarboximidamide?
The IUPAC name of 5-fluoro-N'-hydroxy-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzenecarboximidamide (CID 106400213) is 5-fluoro-N'-hydroxy-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-N'-hydroxy-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzenecarboximidamide?
The canonical SMILES for 5-fluoro-N'-hydroxy-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzenecarboximidamide is N/C(=N/O)c1cc(F)ccc1CNCCc1ncno1.
What is the InChIKey of 5-fluoro-N'-hydroxy-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzenecarboximidamide?
The InChIKey is DUWSPFWEYAUIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O2/c13-9-2-1-8(10(5-9)12(14)18-19)6-15-4-3-11-16-7-17-20-11/h1-2,5,7,15,19H,3-4,6H2,(H2,14,18).
What are the key properties of 5-fluoro-N'-hydroxy-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzenecarboximidamide?
5-fluoro-N'-hydroxy-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzenecarboximidamide has a molecular weight of 279.28 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N'-hydroxy-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 106400213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).