amino-[3-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-oxoazanium

C13H8F5N2O+ — CID 173463934

IUPACamino-[3-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-oxoazanium
SMILESN[N+](=O)c1cc(-c2c(F)cccc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H8F5N2O/c14-10-2-1-3-11(15)12(10)7-4-8(13(16,17)18)6-9(5-7)20(19)21/h1-6H,(H2,19,21)/q+1
InChIKeyMGAFHVKDCHKRCT-UHFFFAOYSA-N
MW303.21 g/mol
LogP3.93
Rot. Bonds2

About amino-[3-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-oxoazanium

amino-[3-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-oxoazanium (PubChem CID 173463934) has the molecular formula C13H8F5N2O+ and a molecular weight of 303.21 g/mol. Its IUPAC name is amino-[3-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-oxoazanium.

Molecular Properties

Compound Nameamino-[3-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-oxoazanium
PubChem CID173463934
Molecular FormulaC13H8F5N2O+
Molecular Weight303.21 g/mol
Exact Mass303.06
IUPAC Nameamino-[3-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-oxoazanium
SMILESN[N+](=O)c1cc(-c2c(F)cccc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H8F5N2O/c14-10-2-1-3-11(15)12(10)7-4-8(13(16,17)18)6-9(5-7)20(19)21/h1-6H,(H2,19,21)/q+1
InChIKeyMGAFHVKDCHKRCT-UHFFFAOYSA-N
XLogP3.93
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-oxoazanium?
The IUPAC name of amino-[3-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-oxoazanium (CID 173463934) is amino-[3-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-oxoazanium.
What is the SMILES notation for amino-[3-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-oxoazanium?
The canonical SMILES for amino-[3-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-oxoazanium is N[N+](=O)c1cc(-c2c(F)cccc2F)cc(C(F)(F)F)c1.
What is the InChIKey of amino-[3-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-oxoazanium?
The InChIKey is MGAFHVKDCHKRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F5N2O/c14-10-2-1-3-11(15)12(10)7-4-8(13(16,17)18)6-9(5-7)20(19)21/h1-6H,(H2,19,21)/q+1.
What are the key properties of amino-[3-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-oxoazanium?
amino-[3-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-oxoazanium has a molecular weight of 303.21 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[3-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-oxoazanium is sourced from PubChem (CID 173463934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).