4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide

C8H16F3N3O — CID 76912521

IUPAC4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide
SMILESCCN(CCCC(N)=NO)CC(F)(F)F
InChIInChI=1S/C8H16F3N3O/c1-2-14(6-8(9,10)11)5-3-4-7(12)13-15/h15H,2-6H2,1H3,(H2,12,13)
InChIKeyBQNQUWXTZJHTND-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.40
Rot. Bonds6

About 4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide

4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide (PubChem CID 76912521) has the molecular formula C8H16F3N3O and a molecular weight of 227.23 g/mol. Its IUPAC name is 4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide
PubChem CID76912521
Molecular FormulaC8H16F3N3O
Molecular Weight227.23 g/mol
Exact Mass227.12
IUPAC Name4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide
SMILESCCN(CCCC(N)=NO)CC(F)(F)F
InChIInChI=1S/C8H16F3N3O/c1-2-14(6-8(9,10)11)5-3-4-7(12)13-15/h15H,2-6H2,1H3,(H2,12,13)
InChIKeyBQNQUWXTZJHTND-UHFFFAOYSA-N
XLogP1.40
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.40
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 4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide?
The IUPAC name of 4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide (CID 76912521) is 4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide?
The canonical SMILES for 4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide is CCN(CCCC(N)=NO)CC(F)(F)F.
What is the InChIKey of 4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide?
The InChIKey is BQNQUWXTZJHTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3O/c1-2-14(6-8(9,10)11)5-3-4-7(12)13-15/h15H,2-6H2,1H3,(H2,12,13).
What are the key properties of 4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide?
4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide has a molecular weight of 227.23 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 76912521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).