N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide

C13H19F3N4O — CID 76917211

IUPACN'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide
SMILESCC(C)CN(CCC(N)=NO)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H19F3N4O/c1-9(2)8-20(6-5-11(17)19-21)12-4-3-10(7-18-12)13(14,15)16/h3-4,7,9,21H,5-6,8H2,1-2H3,(H2,17,19)
InChIKeyGPFFGNGDHZDMKD-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.70
Rot. Bonds6

About N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide

N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide (PubChem CID 76917211) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide
PubChem CID76917211
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC NameN'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide
SMILESCC(C)CN(CCC(N)=NO)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H19F3N4O/c1-9(2)8-20(6-5-11(17)19-21)12-4-3-10(7-18-12)13(14,15)16/h3-4,7,9,21H,5-6,8H2,1-2H3,(H2,17,19)
InChIKeyGPFFGNGDHZDMKD-UHFFFAOYSA-N
XLogP2.70
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.70
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-3-[2-methylpropyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide (CID 76917211) is N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide is CC(C)CN(CCC(N)=NO)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide?
The InChIKey is GPFFGNGDHZDMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-9(2)8-20(6-5-11(17)19-21)12-4-3-10(7-18-12)13(14,15)16/h3-4,7,9,21H,5-6,8H2,1-2H3,(H2,17,19).
What are the key properties of N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide?
N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide has a molecular weight of 304.32 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide is sourced from PubChem (CID 76917211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).