amino-[3-fluoro-5-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium

C16H12FN2OS+ — CID 173152042

IUPACamino-[3-fluoro-5-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium
SMILESN[N+](=O)c1cc(F)cc(-c2ccc(-c3cccs3)cc2)c1
InChIInChI=1S/C16H12FN2OS/c17-14-8-13(9-15(10-14)19(18)20)11-3-5-12(6-4-11)16-2-1-7-21-16/h1-10H,(H2,18,20)/q+1
InChIKeyHDCWARDBHUWEPI-UHFFFAOYSA-N
MW299.35 g/mol
LogP4.51
Rot. Bonds3

About amino-[3-fluoro-5-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium

amino-[3-fluoro-5-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium (PubChem CID 173152042) has the molecular formula C16H12FN2OS+ and a molecular weight of 299.35 g/mol. Its IUPAC name is amino-[3-fluoro-5-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium.

Molecular Properties

Compound Nameamino-[3-fluoro-5-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium
PubChem CID173152042
Molecular FormulaC16H12FN2OS+
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Nameamino-[3-fluoro-5-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium
SMILESN[N+](=O)c1cc(F)cc(-c2ccc(-c3cccs3)cc2)c1
InChIInChI=1S/C16H12FN2OS/c17-14-8-13(9-15(10-14)19(18)20)11-3-5-12(6-4-11)16-2-1-7-21-16/h1-10H,(H2,18,20)/q+1
InChIKeyHDCWARDBHUWEPI-UHFFFAOYSA-N
XLogP4.51
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino-[3-fluoro-5-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium?
The IUPAC name of amino-[3-fluoro-5-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium (CID 173152042) is amino-[3-fluoro-5-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium.
What is the SMILES notation for amino-[3-fluoro-5-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium?
The canonical SMILES for amino-[3-fluoro-5-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium is N[N+](=O)c1cc(F)cc(-c2ccc(-c3cccs3)cc2)c1.
What is the InChIKey of amino-[3-fluoro-5-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium?
The InChIKey is HDCWARDBHUWEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN2OS/c17-14-8-13(9-15(10-14)19(18)20)11-3-5-12(6-4-11)16-2-1-7-21-16/h1-10H,(H2,18,20)/q+1.
What are the key properties of amino-[3-fluoro-5-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium?
amino-[3-fluoro-5-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium has a molecular weight of 299.35 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[3-fluoro-5-(4-thiophen-2-ylphenyl)phenyl]-oxoazanium is sourced from PubChem (CID 173152042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).