3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxy-2-methylpropanimidamide

C10H20F3N3O3S — CID 83058533

IUPAC3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(CC(C)C(N)=NO)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H20F3N3O3S/c1-3-16(7-8(2)9(14)15-17)20(18,19)6-4-5-10(11,12)13/h8,17H,3-7H2,1-2H3,(H2,14,15)
InChIKeyQASYDLANTPDWDI-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.36
Rot. Bonds8

About 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxy-2-methylpropanimidamide

3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 83058533) has the molecular formula C10H20F3N3O3S and a molecular weight of 319.35 g/mol. Its IUPAC name is 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxy-2-methylpropanimidamide
PubChem CID83058533
Molecular FormulaC10H20F3N3O3S
Molecular Weight319.35 g/mol
Exact Mass319.12
IUPAC Name3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(CC(C)C(N)=NO)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H20F3N3O3S/c1-3-16(7-8(2)9(14)15-17)20(18,19)6-4-5-10(11,12)13/h8,17H,3-7H2,1-2H3,(H2,14,15)
InChIKeyQASYDLANTPDWDI-UHFFFAOYSA-N
XLogP1.36
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.36
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(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxy-2-methylpropanimidamide (CID 83058533) is 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxy-2-methylpropanimidamide is CCN(CC(C)C(N)=NO)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is QASYDLANTPDWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3N3O3S/c1-3-16(7-8(2)9(14)15-17)20(18,19)6-4-5-10(11,12)13/h8,17H,3-7H2,1-2H3,(H2,14,15).
What are the key properties of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxy-2-methylpropanimidamide?
3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 319.35 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 83058533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).