N'-hydroxy-2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carboximidamide

C13H19F3N4O — CID 81037933

IUPACN'-hydroxy-2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carboximidamide
SMILESCc1cc(N(CC(F)(F)F)C(C)C)c(/C(N)=N/O)c(C)n1
InChIInChI=1S/C13H19F3N4O/c1-7(2)20(6-13(14,15)16)10-5-8(3)18-9(4)11(10)12(17)19-21/h5,7,21H,6H2,1-4H3,(H2,17,19)
InChIKeyWMHQEJJITOKCIR-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.57
Rot. Bonds4

About N'-hydroxy-2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carboximidamide

N'-hydroxy-2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carboximidamide (PubChem CID 81037933) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is N'-hydroxy-2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carboximidamide
PubChem CID81037933
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC NameN'-hydroxy-2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carboximidamide
SMILESCc1cc(N(CC(F)(F)F)C(C)C)c(/C(N)=N/O)c(C)n1
InChIInChI=1S/C13H19F3N4O/c1-7(2)20(6-13(14,15)16)10-5-8(3)18-9(4)11(10)12(17)19-21/h5,7,21H,6H2,1-4H3,(H2,17,19)
InChIKeyWMHQEJJITOKCIR-UHFFFAOYSA-N
XLogP2.57
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.57
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-2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carboximidamide?
The IUPAC name of N'-hydroxy-2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carboximidamide (CID 81037933) is N'-hydroxy-2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carboximidamide?
The canonical SMILES for N'-hydroxy-2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carboximidamide is Cc1cc(N(CC(F)(F)F)C(C)C)c(/C(N)=N/O)c(C)n1.
What is the InChIKey of N'-hydroxy-2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carboximidamide?
The InChIKey is WMHQEJJITOKCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-7(2)20(6-13(14,15)16)10-5-8(3)18-9(4)11(10)12(17)19-21/h5,7,21H,6H2,1-4H3,(H2,17,19).
What are the key properties of N'-hydroxy-2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carboximidamide?
N'-hydroxy-2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carboximidamide has a molecular weight of 304.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carboximidamide is sourced from PubChem (CID 81037933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).