amino-[3-(2-cyano-6-fluorophenoxy)-4-fluorophenyl]-oxoazanium

C13H8F2N3O2+ — CID 173075793

IUPACamino-[3-(2-cyano-6-fluorophenoxy)-4-fluorophenyl]-oxoazanium
SMILESN#Cc1cccc(F)c1Oc1cc([N+](N)=O)ccc1F
InChIInChI=1S/C13H8F2N3O2/c14-10-5-4-9(18(17)19)6-12(10)20-13-8(7-16)2-1-3-11(13)15/h1-6H,(H2,17,19)/q+1
InChIKeyBRWWYQPLEAWKLJ-UHFFFAOYSA-N
MW276.22 g/mol
LogP2.91
Rot. Bonds3

About amino-[3-(2-cyano-6-fluorophenoxy)-4-fluorophenyl]-oxoazanium

amino-[3-(2-cyano-6-fluorophenoxy)-4-fluorophenyl]-oxoazanium (PubChem CID 173075793) has the molecular formula C13H8F2N3O2+ and a molecular weight of 276.22 g/mol. Its IUPAC name is amino-[3-(2-cyano-6-fluorophenoxy)-4-fluorophenyl]-oxoazanium.

Molecular Properties

Compound Nameamino-[3-(2-cyano-6-fluorophenoxy)-4-fluorophenyl]-oxoazanium
PubChem CID173075793
Molecular FormulaC13H8F2N3O2+
Molecular Weight276.22 g/mol
Exact Mass276.06
IUPAC Nameamino-[3-(2-cyano-6-fluorophenoxy)-4-fluorophenyl]-oxoazanium
SMILESN#Cc1cccc(F)c1Oc1cc([N+](N)=O)ccc1F
InChIInChI=1S/C13H8F2N3O2/c14-10-5-4-9(18(17)19)6-12(10)20-13-8(7-16)2-1-3-11(13)15/h1-6H,(H2,17,19)/q+1
InChIKeyBRWWYQPLEAWKLJ-UHFFFAOYSA-N
XLogP2.91
TPSA79.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

2-(2-fluorophenoxy)-3-methylbenzonitrile
CID 107107441
2-(2-amino-6-fluorophenoxy)-5-fluorobenzonitrile
CID 113458317
3-fluoro-2-(5-fluoro-3-oxospiro[2,4-dihydroisoquinoline-1,1'-cyclohexane]-8-yl)oxybenzonitrile
CID 70284019
2-(6-amino-2,3-difluorophenoxy)benzonitrile
CID 62533416
2-(2-amino-4-bromo-5-fluorophenoxy)-3-methylbenzonitrile
CID 107111227
3-(2-amino-6-fluorophenoxy)pyridine-4-carbonitrile
CID 113458316
2-ethoxy-3-fluorobenzonitrile
CID 90422615
2-(3,4-difluorophenoxy)-3-methylbenzonitrile
CID 107107508
3-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile
CID 104831691
2-amino-5-(2-fluorophenoxy)benzonitrile
CID 115499740
2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile
CID 107107540
2-(2-fluoro-6-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile
CID 107546052

Frequently Asked Questions

What is the IUPAC name of amino-[3-(2-cyano-6-fluorophenoxy)-4-fluorophenyl]-oxoazanium?
The IUPAC name of amino-[3-(2-cyano-6-fluorophenoxy)-4-fluorophenyl]-oxoazanium (CID 173075793) is amino-[3-(2-cyano-6-fluorophenoxy)-4-fluorophenyl]-oxoazanium.
What is the SMILES notation for amino-[3-(2-cyano-6-fluorophenoxy)-4-fluorophenyl]-oxoazanium?
The canonical SMILES for amino-[3-(2-cyano-6-fluorophenoxy)-4-fluorophenyl]-oxoazanium is N#Cc1cccc(F)c1Oc1cc([N+](N)=O)ccc1F.
What is the InChIKey of amino-[3-(2-cyano-6-fluorophenoxy)-4-fluorophenyl]-oxoazanium?
The InChIKey is BRWWYQPLEAWKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N3O2/c14-10-5-4-9(18(17)19)6-12(10)20-13-8(7-16)2-1-3-11(13)15/h1-6H,(H2,17,19)/q+1.
What are the key properties of amino-[3-(2-cyano-6-fluorophenoxy)-4-fluorophenyl]-oxoazanium?
amino-[3-(2-cyano-6-fluorophenoxy)-4-fluorophenyl]-oxoazanium has a molecular weight of 276.22 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[3-(2-cyano-6-fluorophenoxy)-4-fluorophenyl]-oxoazanium is sourced from PubChem (CID 173075793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).