N'-hydroxy-2-(2,2,2-trifluoroethoxy)propanimidamide

C5H9F3N2O2 — CID 76915103

IUPACN'-hydroxy-2-(2,2,2-trifluoroethoxy)propanimidamide
SMILESCC(OCC(F)(F)F)C(N)=NO
InChIInChI=1S/C5H9F3N2O2/c1-3(4(9)10-11)12-2-5(6,7)8/h3,11H,2H2,1H3,(H2,9,10)
InChIKeyWXTULVOBRRIIHA-UHFFFAOYSA-N
MW186.13 g/mol
LogP0.70
Rot. Bonds3

About N'-hydroxy-2-(2,2,2-trifluoroethoxy)propanimidamide

N'-hydroxy-2-(2,2,2-trifluoroethoxy)propanimidamide (PubChem CID 76915103) has the molecular formula C5H9F3N2O2 and a molecular weight of 186.13 g/mol. Its IUPAC name is N'-hydroxy-2-(2,2,2-trifluoroethoxy)propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(2,2,2-trifluoroethoxy)propanimidamide
PubChem CID76915103
Molecular FormulaC5H9F3N2O2
Molecular Weight186.13 g/mol
Exact Mass186.06
IUPAC NameN'-hydroxy-2-(2,2,2-trifluoroethoxy)propanimidamide
SMILESCC(OCC(F)(F)F)C(N)=NO
InChIInChI=1S/C5H9F3N2O2/c1-3(4(9)10-11)12-2-5(6,7)8/h3,11H,2H2,1H3,(H2,9,10)
InChIKeyWXTULVOBRRIIHA-UHFFFAOYSA-N
XLogP0.70
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,2,2-trifluoroethoxy)propanimidamide?
The IUPAC name of N'-hydroxy-2-(2,2,2-trifluoroethoxy)propanimidamide (CID 76915103) is N'-hydroxy-2-(2,2,2-trifluoroethoxy)propanimidamide.
What is the SMILES notation for N'-hydroxy-2-(2,2,2-trifluoroethoxy)propanimidamide?
The canonical SMILES for N'-hydroxy-2-(2,2,2-trifluoroethoxy)propanimidamide is CC(OCC(F)(F)F)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-(2,2,2-trifluoroethoxy)propanimidamide?
The InChIKey is WXTULVOBRRIIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2O2/c1-3(4(9)10-11)12-2-5(6,7)8/h3,11H,2H2,1H3,(H2,9,10).
What are the key properties of N'-hydroxy-2-(2,2,2-trifluoroethoxy)propanimidamide?
N'-hydroxy-2-(2,2,2-trifluoroethoxy)propanimidamide has a molecular weight of 186.13 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(2,2,2-trifluoroethoxy)propanimidamide is sourced from PubChem (CID 76915103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).