dihydroxy(oxo)azanium;2-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]guanidine

C10H13F3N5O3+ — CID 126960444

IUPACdihydroxy(oxo)azanium;2-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1cccc(C(F)(F)F)c1.O=[N+](O)O
InChIInChI=1S/C10H11F3N4.H2NO3/c1-6(16-17-9(14)15)7-3-2-4-8(5-7)10(11,12)13;2-1(3)4/h2-5H,1H3,(H4,14,15,17);(H2,2,3,4)/q;+1/b16-6+;
InChIKeyHQXIYBOFJILNPY-FPUQOWELSA-N
MW308.24 g/mol
LogP1.25
Rot. Bonds2

About dihydroxy(oxo)azanium;2-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]guanidine

dihydroxy(oxo)azanium;2-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]guanidine (PubChem CID 126960444) has the molecular formula C10H13F3N5O3+ and a molecular weight of 308.24 g/mol. Its IUPAC name is dihydroxy(oxo)azanium;2-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]guanidine.

Molecular Properties

Compound Namedihydroxy(oxo)azanium;2-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]guanidine
PubChem CID126960444
Molecular FormulaC10H13F3N5O3+
Molecular Weight308.24 g/mol
Exact Mass308.10
IUPAC Namedihydroxy(oxo)azanium;2-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1cccc(C(F)(F)F)c1.O=[N+](O)O
InChIInChI=1S/C10H11F3N4.H2NO3/c1-6(16-17-9(14)15)7-3-2-4-8(5-7)10(11,12)13;2-1(3)4/h2-5H,1H3,(H4,14,15,17);(H2,2,3,4)/q;+1/b16-6+;
InChIKeyHQXIYBOFJILNPY-FPUQOWELSA-N
XLogP1.25
TPSA137.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 51.25
H-Bond Donors ≤ 54
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dihydroxy(oxo)azanium;2-[3-(trifluoromethyl)phenyl]guanidine
CID 6333667
N'-methyl-3-(trifluoromethyl)benzenecarboximidamide
CID 63181749
(NE,R)-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide
CID 138750553
N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
CID 609330
2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 116996899
(Z)-3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 54704246
3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline
CID 46566982
2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 79190473
4-[(2Z)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 6083934
2-bromo-N-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]benzamide
CID 5050427
3-(trifluoromethyl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide
CID 4269086
4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide
CID 11165294

Frequently Asked Questions

What is the IUPAC name of dihydroxy(oxo)azanium;2-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]guanidine?
The IUPAC name of dihydroxy(oxo)azanium;2-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]guanidine (CID 126960444) is dihydroxy(oxo)azanium;2-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]guanidine.
What is the SMILES notation for dihydroxy(oxo)azanium;2-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]guanidine?
The canonical SMILES for dihydroxy(oxo)azanium;2-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]guanidine is C/C(=N\N=C(N)N)c1cccc(C(F)(F)F)c1.O=[N+](O)O.
What is the InChIKey of dihydroxy(oxo)azanium;2-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]guanidine?
The InChIKey is HQXIYBOFJILNPY-FPUQOWELSA-N. The full InChI is InChI=1S/C10H11F3N4.H2NO3/c1-6(16-17-9(14)15)7-3-2-4-8(5-7)10(11,12)13;2-1(3)4/h2-5H,1H3,(H4,14,15,17);(H2,2,3,4)/q;+1/b16-6+;.
What are the key properties of dihydroxy(oxo)azanium;2-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]guanidine?
dihydroxy(oxo)azanium;2-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]guanidine has a molecular weight of 308.24 g/mol, XLogP of 1.25, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy(oxo)azanium;2-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]guanidine is sourced from PubChem (CID 126960444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).