1-ethyl-N'-hydroxy-2-(trifluoromethyl)-2H-1λ3-iodinine-4-carboximidamide

C9H12F3IN2O — CID 155718458

IUPAC1-ethyl-N'-hydroxy-2-(trifluoromethyl)-2H-1λ3-iodinine-4-carboximidamide
SMILESCCI1C=CC(/C(N)=N/O)=CC1C(F)(F)F
InChIInChI=1S/C9H12F3IN2O/c1-2-13-4-3-6(8(14)15-16)5-7(13)9(10,11)12/h3-5,7,16H,2H2,1H3,(H2,14,15)
InChIKeyUOSRUTIHLSUJHJ-UHFFFAOYSA-N
MW348.11 g/mol
LogP2.64
Rot. Bonds2

About 1-ethyl-N'-hydroxy-2-(trifluoromethyl)-2H-1λ3-iodinine-4-carboximidamide

1-ethyl-N'-hydroxy-2-(trifluoromethyl)-2H-1λ3-iodinine-4-carboximidamide (PubChem CID 155718458) has the molecular formula C9H12F3IN2O and a molecular weight of 348.11 g/mol. Its IUPAC name is 1-ethyl-N'-hydroxy-2-(trifluoromethyl)-2H-1λ3-iodinine-4-carboximidamide.

Molecular Properties

Compound Name1-ethyl-N'-hydroxy-2-(trifluoromethyl)-2H-1λ3-iodinine-4-carboximidamide
PubChem CID155718458
Molecular FormulaC9H12F3IN2O
Molecular Weight348.11 g/mol
Exact Mass347.99
IUPAC Name1-ethyl-N'-hydroxy-2-(trifluoromethyl)-2H-1λ3-iodinine-4-carboximidamide
SMILESCCI1C=CC(/C(N)=N/O)=CC1C(F)(F)F
InChIInChI=1S/C9H12F3IN2O/c1-2-13-4-3-6(8(14)15-16)5-7(13)9(10,11)12/h3-5,7,16H,2H2,1H3,(H2,14,15)
InChIKeyUOSRUTIHLSUJHJ-UHFFFAOYSA-N
XLogP2.64
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.11
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N'-hydroxy-2-(trifluoromethyl)-2H-1λ3-iodinine-4-carboximidamide?
The IUPAC name of 1-ethyl-N'-hydroxy-2-(trifluoromethyl)-2H-1λ3-iodinine-4-carboximidamide (CID 155718458) is 1-ethyl-N'-hydroxy-2-(trifluoromethyl)-2H-1λ3-iodinine-4-carboximidamide.
What is the SMILES notation for 1-ethyl-N'-hydroxy-2-(trifluoromethyl)-2H-1λ3-iodinine-4-carboximidamide?
The canonical SMILES for 1-ethyl-N'-hydroxy-2-(trifluoromethyl)-2H-1λ3-iodinine-4-carboximidamide is CCI1C=CC(/C(N)=N/O)=CC1C(F)(F)F.
What is the InChIKey of 1-ethyl-N'-hydroxy-2-(trifluoromethyl)-2H-1λ3-iodinine-4-carboximidamide?
The InChIKey is UOSRUTIHLSUJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3IN2O/c1-2-13-4-3-6(8(14)15-16)5-7(13)9(10,11)12/h3-5,7,16H,2H2,1H3,(H2,14,15).
What are the key properties of 1-ethyl-N'-hydroxy-2-(trifluoromethyl)-2H-1λ3-iodinine-4-carboximidamide?
1-ethyl-N'-hydroxy-2-(trifluoromethyl)-2H-1λ3-iodinine-4-carboximidamide has a molecular weight of 348.11 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N'-hydroxy-2-(trifluoromethyl)-2H-1λ3-iodinine-4-carboximidamide is sourced from PubChem (CID 155718458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).