2-(butan-2-yloxymethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide

C8H15F3N2O2 — CID 103370414

IUPAC2-(butan-2-yloxymethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCC(C)OCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c1-3-5(2)15-4-6(7(12)13-14)8(9,10)11/h5-6,14H,3-4H2,1-2H3,(H2,12,13)
InChIKeyNXHBYYDBGHRNKY-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.73
Rot. Bonds5

About 2-(butan-2-yloxymethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-(butan-2-yloxymethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103370414) has the molecular formula C8H15F3N2O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2-(butan-2-yloxymethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-(butan-2-yloxymethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103370414
Molecular FormulaC8H15F3N2O2
Molecular Weight228.21 g/mol
Exact Mass228.11
IUPAC Name2-(butan-2-yloxymethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCC(C)OCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c1-3-5(2)15-4-6(7(12)13-14)8(9,10)11/h5-6,14H,3-4H2,1-2H3,(H2,12,13)
InChIKeyNXHBYYDBGHRNKY-UHFFFAOYSA-N
XLogP1.73
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.73
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 2-(butan-2-yloxymethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-(butan-2-yloxymethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103370414) is 2-(butan-2-yloxymethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-(butan-2-yloxymethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-(butan-2-yloxymethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide is CCC(C)OCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 2-(butan-2-yloxymethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is NXHBYYDBGHRNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2/c1-3-5(2)15-4-6(7(12)13-14)8(9,10)11/h5-6,14H,3-4H2,1-2H3,(H2,12,13).
What are the key properties of 2-(butan-2-yloxymethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-(butan-2-yloxymethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 228.21 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-yloxymethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103370414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).