N'-hydroxy-3-[2-methylpropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide

C12H24F3N3O2 — CID 76917230

IUPACN'-hydroxy-3-[2-methylpropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide
SMILESCC(C)CN(CCCOCC(F)(F)F)CCC(N)=NO
InChIInChI=1S/C12H24F3N3O2/c1-10(2)8-18(6-4-11(16)17-19)5-3-7-20-9-12(13,14)15/h10,19H,3-9H2,1-2H3,(H2,16,17)
InChIKeyLOAOMDUDFGZLOK-UHFFFAOYSA-N
MW299.34 g/mol
LogP2.05
Rot. Bonds10

About N'-hydroxy-3-[2-methylpropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide

N'-hydroxy-3-[2-methylpropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide (PubChem CID 76917230) has the molecular formula C12H24F3N3O2 and a molecular weight of 299.34 g/mol. Its IUPAC name is N'-hydroxy-3-[2-methylpropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[2-methylpropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide
PubChem CID76917230
Molecular FormulaC12H24F3N3O2
Molecular Weight299.34 g/mol
Exact Mass299.18
IUPAC NameN'-hydroxy-3-[2-methylpropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide
SMILESCC(C)CN(CCCOCC(F)(F)F)CCC(N)=NO
InChIInChI=1S/C12H24F3N3O2/c1-10(2)8-18(6-4-11(16)17-19)5-3-7-20-9-12(13,14)15/h10,19H,3-9H2,1-2H3,(H2,16,17)
InChIKeyLOAOMDUDFGZLOK-UHFFFAOYSA-N
XLogP2.05
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[2-methylpropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide (CID 76917230) is N'-hydroxy-3-[2-methylpropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[2-methylpropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[2-methylpropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide is CC(C)CN(CCCOCC(F)(F)F)CCC(N)=NO.
What is the InChIKey of N'-hydroxy-3-[2-methylpropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide?
The InChIKey is LOAOMDUDFGZLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3O2/c1-10(2)8-18(6-4-11(16)17-19)5-3-7-20-9-12(13,14)15/h10,19H,3-9H2,1-2H3,(H2,16,17).
What are the key properties of N'-hydroxy-3-[2-methylpropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide?
N'-hydroxy-3-[2-methylpropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide has a molecular weight of 299.34 g/mol, XLogP of 2.05, 10 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-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide is sourced from PubChem (CID 76917230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).