2-fluoro-N'-hydroxy-3-[(1-phenylethylamino)methyl]benzenecarboximidamide

C16H18FN3O — CID 107116649

IUPAC2-fluoro-N'-hydroxy-3-[(1-phenylethylamino)methyl]benzenecarboximidamide
SMILESCC(NCc1cccc(/C(N)=N/O)c1F)c1ccccc1
InChIInChI=1S/C16H18FN3O/c1-11(12-6-3-2-4-7-12)19-10-13-8-5-9-14(15(13)17)16(18)20-21/h2-9,11,19,21H,10H2,1H3,(H2,18,20)
InChIKeyXLPRYJBMYOHPJT-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.77
Rot. Bonds5

About 2-fluoro-N'-hydroxy-3-[(1-phenylethylamino)methyl]benzenecarboximidamide

2-fluoro-N'-hydroxy-3-[(1-phenylethylamino)methyl]benzenecarboximidamide (PubChem CID 107116649) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-fluoro-N'-hydroxy-3-[(1-phenylethylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-N'-hydroxy-3-[(1-phenylethylamino)methyl]benzenecarboximidamide
PubChem CID107116649
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name2-fluoro-N'-hydroxy-3-[(1-phenylethylamino)methyl]benzenecarboximidamide
SMILESCC(NCc1cccc(/C(N)=N/O)c1F)c1ccccc1
InChIInChI=1S/C16H18FN3O/c1-11(12-6-3-2-4-7-12)19-10-13-8-5-9-14(15(13)17)16(18)20-21/h2-9,11,19,21H,10H2,1H3,(H2,18,20)
InChIKeyXLPRYJBMYOHPJT-UHFFFAOYSA-N
XLogP2.77
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-fluoro-N'-hydroxy-3-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzenecarboximidamide
CID 107117305
2-fluoro-3-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 107117299
N'-hydroxy-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzenecarboximidamide
CID 81368091
2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide
CID 106345731
2-fluoro-N'-hydroxy-3-(methylaminomethyl)benzenecarboximidamide
CID 107116628
2-fluoro-N'-hydroxy-3-[(5-hydroxypentan-2-ylamino)methyl]benzenecarboximidamide
CID 107117241
3-[(2,2-dimethylhydrazinyl)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117354
3-[(1-cyclopropylpropan-2-ylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116955
3-[(1-cyclohexylethylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116941
N'-hydroxy-3-methyl-4-[[[(1S)-1-phenylethyl]amino]methyl]benzenecarboximidamide
CID 104930166
2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide
CID 107116640
3-[(2,6-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116893

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-hydroxy-3-[(1-phenylethylamino)methyl]benzenecarboximidamide?
The IUPAC name of 2-fluoro-N'-hydroxy-3-[(1-phenylethylamino)methyl]benzenecarboximidamide (CID 107116649) is 2-fluoro-N'-hydroxy-3-[(1-phenylethylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-N'-hydroxy-3-[(1-phenylethylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 2-fluoro-N'-hydroxy-3-[(1-phenylethylamino)methyl]benzenecarboximidamide is CC(NCc1cccc(/C(N)=N/O)c1F)c1ccccc1.
What is the InChIKey of 2-fluoro-N'-hydroxy-3-[(1-phenylethylamino)methyl]benzenecarboximidamide?
The InChIKey is XLPRYJBMYOHPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-11(12-6-3-2-4-7-12)19-10-13-8-5-9-14(15(13)17)16(18)20-21/h2-9,11,19,21H,10H2,1H3,(H2,18,20).
What are the key properties of 2-fluoro-N'-hydroxy-3-[(1-phenylethylamino)methyl]benzenecarboximidamide?
2-fluoro-N'-hydroxy-3-[(1-phenylethylamino)methyl]benzenecarboximidamide has a molecular weight of 287.34 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-hydroxy-3-[(1-phenylethylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 107116649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).