2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide

C11H12FN3O — CID 107116640

IUPAC2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide
SMILESC#CCNCc1cccc(/C(N)=N\O)c1F
InChIInChI=1S/C11H12FN3O/c1-2-6-14-7-8-4-3-5-9(10(8)12)11(13)15-16/h1,3-5,14,16H,6-7H2,(H2,13,15)
InChIKeyOMEKJPRFPIDHFZ-UHFFFAOYSA-N
MW221.24 g/mol
LogP0.64
Rot. Bonds4

About 2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide

2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide (PubChem CID 107116640) has the molecular formula C11H12FN3O and a molecular weight of 221.24 g/mol. Its IUPAC name is 2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide
PubChem CID107116640
Molecular FormulaC11H12FN3O
Molecular Weight221.24 g/mol
Exact Mass221.10
IUPAC Name2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide
SMILESC#CCNCc1cccc(/C(N)=N\O)c1F
InChIInChI=1S/C11H12FN3O/c1-2-6-14-7-8-4-3-5-9(10(8)12)11(13)15-16/h1,3-5,14,16H,6-7H2,(H2,13,15)
InChIKeyOMEKJPRFPIDHFZ-UHFFFAOYSA-N
XLogP0.64
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-fluoro-N'-hydroxy-3-(methylaminomethyl)benzenecarboximidamide
CID 107116628
3-[(2,2-dimethylhydrazinyl)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117354
3-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117103
3-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2,2-dimethylpropanamide
CID 106277755
2-fluoro-N'-hydroxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]benzenecarboximidamide
CID 107116916
3-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116962
2-fluoro-N'-hydroxy-3-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzenecarboximidamide
CID 107116895
3-[(2,6-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116893
3-[(2-ethoxypropylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117428
2-fluoro-N'-hydroxy-3-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzenecarboximidamide
CID 107117509
3-[[(1-ethylcyclobutyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117447
2-fluoro-N'-hydroxy-3-[(3-propoxypropylamino)methyl]benzenecarboximidamide
CID 107117349

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide?
The IUPAC name of 2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide (CID 107116640) is 2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide is C#CCNCc1cccc(/C(N)=N\O)c1F.
What is the InChIKey of 2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide?
The InChIKey is OMEKJPRFPIDHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c1-2-6-14-7-8-4-3-5-9(10(8)12)11(13)15-16/h1,3-5,14,16H,6-7H2,(H2,13,15).
What are the key properties of 2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide?
2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide has a molecular weight of 221.24 g/mol, XLogP of 0.64, 4 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-[(prop-2-ynylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 107116640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).