3-fluoro-N'-hydroxy-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide

C13H20FN3O2 — CID 81055754

IUPAC3-fluoro-N'-hydroxy-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide
SMILESCC(C)OCCN(C)c1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C13H20FN3O2/c1-9(2)19-7-6-17(3)12-5-4-10(8-11(12)14)13(15)16-18/h4-5,8-9,18H,6-7H2,1-3H3,(H2,15,16)
InChIKeyRMHWVGBDEJWKRE-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.78
Rot. Bonds6

About 3-fluoro-N'-hydroxy-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide (PubChem CID 81055754) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide
PubChem CID81055754
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Name3-fluoro-N'-hydroxy-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide
SMILESCC(C)OCCN(C)c1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C13H20FN3O2/c1-9(2)19-7-6-17(3)12-5-4-10(8-11(12)14)13(15)16-18/h4-5,8-9,18H,6-7H2,1-3H3,(H2,15,16)
InChIKeyRMHWVGBDEJWKRE-UHFFFAOYSA-N
XLogP1.78
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
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

4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43658169
4-[1-(dimethylamino)propan-2-yl-ethylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 103189151
4-[2-ethoxyethyl(ethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77017437
4-(N,4-dimethylanilino)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76930802
3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81055954
3-fluoro-N'-hydroxy-4-(N,2,4-trimethylanilino)benzenecarboximidamide
CID 76931137
4-[ethyl(2-hydroxyethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 54879747
3-bromo-4-[2-ethoxyethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 82799716
3-fluoro-N'-hydroxy-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
CID 43658182
5-chloro-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81056708
2-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81055307
4-fluoro-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
CID 81058264

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide (CID 81055754) is 3-fluoro-N'-hydroxy-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide is CC(C)OCCN(C)c1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide?
The InChIKey is RMHWVGBDEJWKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-9(2)19-7-6-17(3)12-5-4-10(8-11(12)14)13(15)16-18/h4-5,8-9,18H,6-7H2,1-3H3,(H2,15,16).
What are the key properties of 3-fluoro-N'-hydroxy-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide has a molecular weight of 269.32 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide is sourced from PubChem (CID 81055754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).