3-fluoro-N'-hydroxy-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide

C13H19FN2O2 — CID 43128405

IUPAC3-fluoro-N'-hydroxy-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide
SMILESCCC(C)(C)OCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C13H19FN2O2/c1-4-13(2,3)18-8-10-6-5-9(7-11(10)14)12(15)16-17/h5-7,17H,4,8H2,1-3H3,(H2,15,16)
InChIKeyMOCUCHLLGFEIEY-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.63
Rot. Bonds5

About 3-fluoro-N'-hydroxy-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide

3-fluoro-N'-hydroxy-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide (PubChem CID 43128405) has the molecular formula C13H19FN2O2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide
PubChem CID43128405
Molecular FormulaC13H19FN2O2
Molecular Weight254.31 g/mol
Exact Mass254.14
IUPAC Name3-fluoro-N'-hydroxy-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide
SMILESCCC(C)(C)OCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C13H19FN2O2/c1-4-13(2,3)18-8-10-6-5-9(7-11(10)14)12(15)16-17/h5-7,17H,4,8H2,1-3H3,(H2,15,16)
InChIKeyMOCUCHLLGFEIEY-UHFFFAOYSA-N
XLogP2.63
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.63
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-fluoro-N'-hydroxy-4-(2,2,2-trifluoroethoxymethyl)benzenecarboximidamide
CID 24708972
3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide
CID 82955096
4-[(3,5-dimethylphenoxy)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43185385
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
4-(2,2-difluoroethoxymethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 82005290
3-fluoro-N'-hydroxy-4-(phenoxymethyl)benzenecarboximidamide
CID 24708255
3-fluoro-N'-hydroxy-4-(2-methylpentoxymethyl)benzenecarboximidamide
CID 103283920
4-[(3,4-difluorophenoxy)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43554799
methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86721971
4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 79379614
3-fluoro-N'-hydroxy-4-[(4-methylcyclohexyl)oxymethyl]benzenecarboximidamide
CID 24692373
tert-butyl 2-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]butanoate
CID 88577201

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide (CID 43128405) is 3-fluoro-N'-hydroxy-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide is CCC(C)(C)OCc1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide?
The InChIKey is MOCUCHLLGFEIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-4-13(2,3)18-8-10-6-5-9(7-11(10)14)12(15)16-17/h5-7,17H,4,8H2,1-3H3,(H2,15,16).
What are the key properties of 3-fluoro-N'-hydroxy-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide has a molecular weight of 254.31 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide is sourced from PubChem (CID 43128405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).