2-fluoro-N'-hydroxy-3-[(5-hydroxypentan-2-ylamino)methyl]benzenecarboximidamide

C13H20FN3O2 — CID 107117241

IUPAC2-fluoro-N'-hydroxy-3-[(5-hydroxypentan-2-ylamino)methyl]benzenecarboximidamide
SMILESCC(CCCO)NCc1cccc(/C(N)=N/O)c1F
InChIInChI=1S/C13H20FN3O2/c1-9(4-3-7-18)16-8-10-5-2-6-11(12(10)14)13(15)17-19/h2,5-6,9,16,18-19H,3-4,7-8H2,1H3,(H2,15,17)
InChIKeyPCNSVPPIYLQXRW-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.17
Rot. Bonds7

About 2-fluoro-N'-hydroxy-3-[(5-hydroxypentan-2-ylamino)methyl]benzenecarboximidamide

2-fluoro-N'-hydroxy-3-[(5-hydroxypentan-2-ylamino)methyl]benzenecarboximidamide (PubChem CID 107117241) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-fluoro-N'-hydroxy-3-[(5-hydroxypentan-2-ylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-N'-hydroxy-3-[(5-hydroxypentan-2-ylamino)methyl]benzenecarboximidamide
PubChem CID107117241
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Name2-fluoro-N'-hydroxy-3-[(5-hydroxypentan-2-ylamino)methyl]benzenecarboximidamide
SMILESCC(CCCO)NCc1cccc(/C(N)=N/O)c1F
InChIInChI=1S/C13H20FN3O2/c1-9(4-3-7-18)16-8-10-5-2-6-11(12(10)14)13(15)17-19/h2,5-6,9,16,18-19H,3-4,7-8H2,1H3,(H2,15,17)
InChIKeyPCNSVPPIYLQXRW-UHFFFAOYSA-N
XLogP1.17
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.17
H-Bond Donors ≤ 54
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-[(1-cyclopropylpropan-2-ylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116955
2-fluoro-N'-hydroxy-3-[(1-phenylethylamino)methyl]benzenecarboximidamide
CID 107116649
2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide
CID 106345731
2-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031931
2-fluoro-N'-hydroxy-3-(methylaminomethyl)benzenecarboximidamide
CID 107116628
2-fluoro-3-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 107117299
3-[(1-cyclohexylethylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116941
3-[(2,2-dimethylhydrazinyl)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117354
2-fluoro-N'-hydroxy-3-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzenecarboximidamide
CID 107117305
3-[(2,6-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116893
2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide
CID 107116640
3-[(2-ethoxypropylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117428

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-hydroxy-3-[(5-hydroxypentan-2-ylamino)methyl]benzenecarboximidamide?
The IUPAC name of 2-fluoro-N'-hydroxy-3-[(5-hydroxypentan-2-ylamino)methyl]benzenecarboximidamide (CID 107117241) is 2-fluoro-N'-hydroxy-3-[(5-hydroxypentan-2-ylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-N'-hydroxy-3-[(5-hydroxypentan-2-ylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 2-fluoro-N'-hydroxy-3-[(5-hydroxypentan-2-ylamino)methyl]benzenecarboximidamide is CC(CCCO)NCc1cccc(/C(N)=N/O)c1F.
What is the InChIKey of 2-fluoro-N'-hydroxy-3-[(5-hydroxypentan-2-ylamino)methyl]benzenecarboximidamide?
The InChIKey is PCNSVPPIYLQXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-9(4-3-7-18)16-8-10-5-2-6-11(12(10)14)13(15)17-19/h2,5-6,9,16,18-19H,3-4,7-8H2,1H3,(H2,15,17).
What are the key properties of 2-fluoro-N'-hydroxy-3-[(5-hydroxypentan-2-ylamino)methyl]benzenecarboximidamide?
2-fluoro-N'-hydroxy-3-[(5-hydroxypentan-2-ylamino)methyl]benzenecarboximidamide has a molecular weight of 269.32 g/mol, XLogP of 1.17, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-hydroxy-3-[(5-hydroxypentan-2-ylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 107117241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).