3-fluoro-N'-hydroxy-4-(1-phenylethoxymethyl)benzenecarboximidamide

C16H17FN2O2 — CID 24700259

IUPAC3-fluoro-N'-hydroxy-4-(1-phenylethoxymethyl)benzenecarboximidamide
SMILESCC(OCc1ccc(/C(N)=N/O)cc1F)c1ccccc1
InChIInChI=1S/C16H17FN2O2/c1-11(12-5-3-2-4-6-12)21-10-14-8-7-13(9-15(14)17)16(18)19-20/h2-9,11,20H,10H2,1H3,(H2,18,19)
InChIKeyPTQDMGFHXWPUIZ-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.20
Rot. Bonds5

About 3-fluoro-N'-hydroxy-4-(1-phenylethoxymethyl)benzenecarboximidamide

3-fluoro-N'-hydroxy-4-(1-phenylethoxymethyl)benzenecarboximidamide (PubChem CID 24700259) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-(1-phenylethoxymethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-(1-phenylethoxymethyl)benzenecarboximidamide
PubChem CID24700259
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name3-fluoro-N'-hydroxy-4-(1-phenylethoxymethyl)benzenecarboximidamide
SMILESCC(OCc1ccc(/C(N)=N/O)cc1F)c1ccccc1
InChIInChI=1S/C16H17FN2O2/c1-11(12-5-3-2-4-6-12)21-10-14-8-7-13(9-15(14)17)16(18)19-20/h2-9,11,20H,10H2,1H3,(H2,18,19)
InChIKeyPTQDMGFHXWPUIZ-UHFFFAOYSA-N
XLogP3.20
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.20
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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-(1-phenylethoxymethyl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-(1-phenylethoxymethyl)benzenecarboximidamide (CID 24700259) is 3-fluoro-N'-hydroxy-4-(1-phenylethoxymethyl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-(1-phenylethoxymethyl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-(1-phenylethoxymethyl)benzenecarboximidamide is CC(OCc1ccc(/C(N)=N/O)cc1F)c1ccccc1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-(1-phenylethoxymethyl)benzenecarboximidamide?
The InChIKey is PTQDMGFHXWPUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-11(12-5-3-2-4-6-12)21-10-14-8-7-13(9-15(14)17)16(18)19-20/h2-9,11,20H,10H2,1H3,(H2,18,19).
What are the key properties of 3-fluoro-N'-hydroxy-4-(1-phenylethoxymethyl)benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-(1-phenylethoxymethyl)benzenecarboximidamide has a molecular weight of 288.32 g/mol, XLogP of 3.20, 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-(1-phenylethoxymethyl)benzenecarboximidamide is sourced from PubChem (CID 24700259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).