3-[ethyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide

C8H16F3N3O2 — CID 77100272

IUPAC3-[ethyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide
SMILESCCN(CCOC(F)(F)F)CCC(N)=NO
InChIInChI=1S/C8H16F3N3O2/c1-2-14(4-3-7(12)13-15)5-6-16-8(9,10)11/h15H,2-6H2,1H3,(H2,12,13)
InChIKeyQONKUWWMZFCEAY-UHFFFAOYSA-N
MW243.23 g/mol
LogP0.98
Rot. Bonds7

About 3-[ethyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide

3-[ethyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide (PubChem CID 77100272) has the molecular formula C8H16F3N3O2 and a molecular weight of 243.23 g/mol. Its IUPAC name is 3-[ethyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[ethyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide
PubChem CID77100272
Molecular FormulaC8H16F3N3O2
Molecular Weight243.23 g/mol
Exact Mass243.12
IUPAC Name3-[ethyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide
SMILESCCN(CCOC(F)(F)F)CCC(N)=NO
InChIInChI=1S/C8H16F3N3O2/c1-2-14(4-3-7(12)13-15)5-6-16-8(9,10)11/h15H,2-6H2,1H3,(H2,12,13)
InChIKeyQONKUWWMZFCEAY-UHFFFAOYSA-N
XLogP0.98
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 50.98
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 3-[ethyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[ethyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide (CID 77100272) is 3-[ethyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[ethyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[ethyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide is CCN(CCOC(F)(F)F)CCC(N)=NO.
What is the InChIKey of 3-[ethyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide?
The InChIKey is QONKUWWMZFCEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3O2/c1-2-14(4-3-7(12)13-15)5-6-16-8(9,10)11/h15H,2-6H2,1H3,(H2,12,13).
What are the key properties of 3-[ethyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide?
3-[ethyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide has a molecular weight of 243.23 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 77100272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).