N'-hydroxy-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarboximidamide

C14H12F3N3O2 — CID 4078757

IUPACN'-hydroxy-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1
InChIInChI=1S/C14H12F3N3O2/c15-14(16,17)11-5-6-12(21)20(8-11)7-9-1-3-10(4-2-9)13(18)19-22/h1-6,8,22H,7H2,(H2,18,19)
InChIKeyDLEYILZACCYHOI-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.01
Rot. Bonds3

About N'-hydroxy-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarboximidamide

N'-hydroxy-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarboximidamide (PubChem CID 4078757) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is N'-hydroxy-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarboximidamide
PubChem CID4078757
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC NameN'-hydroxy-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1
InChIInChI=1S/C14H12F3N3O2/c15-14(16,17)11-5-6-12(21)20(8-11)7-9-1-3-10(4-2-9)13(18)19-22/h1-6,8,22H,7H2,(H2,18,19)
InChIKeyDLEYILZACCYHOI-UHFFFAOYSA-N
XLogP2.01
TPSA80.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarboximidamide (CID 4078757) is N'-hydroxy-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarboximidamide is NC(=NO)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1.
What is the InChIKey of N'-hydroxy-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarboximidamide?
The InChIKey is DLEYILZACCYHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c15-14(16,17)11-5-6-12(21)20(8-11)7-9-1-3-10(4-2-9)13(18)19-22/h1-6,8,22H,7H2,(H2,18,19).
What are the key properties of N'-hydroxy-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarboximidamide?
N'-hydroxy-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarboximidamide has a molecular weight of 311.26 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarboximidamide is sourced from PubChem (CID 4078757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).