3-fluoro-N'-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]benzenecarboximidamide

C11H12F5N3O — CID 106293141

IUPAC3-fluoro-N'-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CNCC(F)(F)C(F)F)c(F)c1
InChIInChI=1S/C11H12F5N3O/c12-8-3-6(9(17)19-20)1-2-7(8)4-18-5-11(15,16)10(13)14/h1-3,10,18,20H,4-5H2,(H2,17,19)
InChIKeyFEJYSFWDHCNKCH-UHFFFAOYSA-N
MW297.23 g/mol
LogP1.91
Rot. Bonds6

About 3-fluoro-N'-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]benzenecarboximidamide (PubChem CID 106293141) has the molecular formula C11H12F5N3O and a molecular weight of 297.23 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]benzenecarboximidamide
PubChem CID106293141
Molecular FormulaC11H12F5N3O
Molecular Weight297.23 g/mol
Exact Mass297.09
IUPAC Name3-fluoro-N'-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CNCC(F)(F)C(F)F)c(F)c1
InChIInChI=1S/C11H12F5N3O/c12-8-3-6(9(17)19-20)1-2-7(8)4-18-5-11(15,16)10(13)14/h1-3,10,18,20H,4-5H2,(H2,17,19)
InChIKeyFEJYSFWDHCNKCH-UHFFFAOYSA-N
XLogP1.91
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 51.91
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-4-methoxy-3-[(2,2,3,3-tetrafluoropropylamino)methyl]benzenecarboximidamide
CID 106293172
3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide
CID 115360512
3-fluoro-N'-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzenecarboximidamide
CID 106148635
4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026658
3-fluoro-N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]benzenecarboximidamide
CID 107853275
4-[(cyclopentylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77030237
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
CID 113463881
4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029354
4-(2,2-difluoroethoxymethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 82005290
3-fluoro-N'-hydroxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]benzenecarboximidamide
CID 77031772
3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide
CID 77031947

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]benzenecarboximidamide (CID 106293141) is 3-fluoro-N'-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]benzenecarboximidamide is N/C(=N/O)c1ccc(CNCC(F)(F)C(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]benzenecarboximidamide?
The InChIKey is FEJYSFWDHCNKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5N3O/c12-8-3-6(9(17)19-20)1-2-7(8)4-18-5-11(15,16)10(13)14/h1-3,10,18,20H,4-5H2,(H2,17,19).
What are the key properties of 3-fluoro-N'-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]benzenecarboximidamide has a molecular weight of 297.23 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 106293141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).