3-[[2,2-difluoroethyl(methyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide

C11H14F3N3O — CID 107117465

IUPAC3-[[2,2-difluoroethyl(methyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCN(Cc1cccc(/C(N)=N/O)c1F)CC(F)F
InChIInChI=1S/C11H14F3N3O/c1-17(6-9(12)13)5-7-3-2-4-8(10(7)14)11(15)16-18/h2-4,9,18H,5-6H2,1H3,(H2,15,16)
InChIKeySOIHBFUDECHYGQ-UHFFFAOYSA-N
MW261.25 g/mol
LogP1.62
Rot. Bonds5

About 3-[[2,2-difluoroethyl(methyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide

3-[[2,2-difluoroethyl(methyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 107117465) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is 3-[[2,2-difluoroethyl(methyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[[2,2-difluoroethyl(methyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID107117465
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name3-[[2,2-difluoroethyl(methyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCN(Cc1cccc(/C(N)=N/O)c1F)CC(F)F
InChIInChI=1S/C11H14F3N3O/c1-17(6-9(12)13)5-7-3-2-4-8(10(7)14)11(15)16-18/h2-4,9,18H,5-6H2,1H3,(H2,15,16)
InChIKeySOIHBFUDECHYGQ-UHFFFAOYSA-N
XLogP1.62
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 51.62
H-Bond Donors ≤ 52
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

3-[[3-(dimethylamino)propyl-methylamino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116601
2-fluoro-N'-hydroxy-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarboximidamide
CID 107116609
2-fluoro-N'-hydroxy-3-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 107117189
2-fluoro-N'-hydroxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarboximidamide
CID 107116414
3-[[butan-2-yl(ethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116403
3-[(N,4-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116552
3-[[ethyl(2-methylbutyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117213
3-[(2,2-dimethylhydrazinyl)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117354
3-[(N,3-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116550
2-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 107115321
2-fluoro-N'-hydroxy-3-[[methyl(oxan-4-yl)amino]methyl]benzenecarboximidamide
CID 107116437
2-[[2,2-difluoroethyl(methyl)amino]methyl]phenol
CID 115624862

Frequently Asked Questions

What is the IUPAC name of 3-[[2,2-difluoroethyl(methyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[[2,2-difluoroethyl(methyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (CID 107117465) is 3-[[2,2-difluoroethyl(methyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[[2,2-difluoroethyl(methyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[[2,2-difluoroethyl(methyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is CN(Cc1cccc(/C(N)=N/O)c1F)CC(F)F.
What is the InChIKey of 3-[[2,2-difluoroethyl(methyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is SOIHBFUDECHYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c1-17(6-9(12)13)5-7-3-2-4-8(10(7)14)11(15)16-18/h2-4,9,18H,5-6H2,1H3,(H2,15,16).
What are the key properties of 3-[[2,2-difluoroethyl(methyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
3-[[2,2-difluoroethyl(methyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 261.25 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2-difluoroethyl(methyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107117465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).