3,3,3-trifluoro-N'-hydroxy-2-(3-methylbutan-2-yloxymethyl)propanimidamide

C9H17F3N2O2 — CID 103370483

IUPAC3,3,3-trifluoro-N'-hydroxy-2-(3-methylbutan-2-yloxymethyl)propanimidamide
SMILESCC(C)C(C)OCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-5(2)6(3)16-4-7(8(13)14-15)9(10,11)12/h5-7,15H,4H2,1-3H3,(H2,13,14)
InChIKeyVQFLXEZHOLYVHW-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.97
Rot. Bonds5

About 3,3,3-trifluoro-N'-hydroxy-2-(3-methylbutan-2-yloxymethyl)propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-(3-methylbutan-2-yloxymethyl)propanimidamide (PubChem CID 103370483) has the molecular formula C9H17F3N2O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-(3-methylbutan-2-yloxymethyl)propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-(3-methylbutan-2-yloxymethyl)propanimidamide
PubChem CID103370483
Molecular FormulaC9H17F3N2O2
Molecular Weight242.24 g/mol
Exact Mass242.12
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-(3-methylbutan-2-yloxymethyl)propanimidamide
SMILESCC(C)C(C)OCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-5(2)6(3)16-4-7(8(13)14-15)9(10,11)12/h5-7,15H,4H2,1-3H3,(H2,13,14)
InChIKeyVQFLXEZHOLYVHW-UHFFFAOYSA-N
XLogP1.97
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.97
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 3,3,3-trifluoro-N'-hydroxy-2-(3-methylbutan-2-yloxymethyl)propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-(3-methylbutan-2-yloxymethyl)propanimidamide (CID 103370483) is 3,3,3-trifluoro-N'-hydroxy-2-(3-methylbutan-2-yloxymethyl)propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-(3-methylbutan-2-yloxymethyl)propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-(3-methylbutan-2-yloxymethyl)propanimidamide is CC(C)C(C)OCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-(3-methylbutan-2-yloxymethyl)propanimidamide?
The InChIKey is VQFLXEZHOLYVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2/c1-5(2)6(3)16-4-7(8(13)14-15)9(10,11)12/h5-7,15H,4H2,1-3H3,(H2,13,14).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-(3-methylbutan-2-yloxymethyl)propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-(3-methylbutan-2-yloxymethyl)propanimidamide has a molecular weight of 242.24 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-(3-methylbutan-2-yloxymethyl)propanimidamide is sourced from PubChem (CID 103370483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).