N'-hydroxy-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide

C9H18F3N3O3S — CID 83058663

IUPACN'-hydroxy-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide
SMILESCC(C)C(NS(=O)(=O)CCCC(F)(F)F)C(N)=NO
InChIInChI=1S/C9H18F3N3O3S/c1-6(2)7(8(13)14-16)15-19(17,18)5-3-4-9(10,11)12/h6-7,15-16H,3-5H2,1-2H3,(H2,13,14)
InChIKeyLFYOTJVNFHHKFB-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.02
Rot. Bonds7

About N'-hydroxy-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide

N'-hydroxy-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide (PubChem CID 83058663) has the molecular formula C9H18F3N3O3S and a molecular weight of 305.32 g/mol. Its IUPAC name is N'-hydroxy-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide
PubChem CID83058663
Molecular FormulaC9H18F3N3O3S
Molecular Weight305.32 g/mol
Exact Mass305.10
IUPAC NameN'-hydroxy-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide
SMILESCC(C)C(NS(=O)(=O)CCCC(F)(F)F)C(N)=NO
InChIInChI=1S/C9H18F3N3O3S/c1-6(2)7(8(13)14-16)15-19(17,18)5-3-4-9(10,11)12/h6-7,15-16H,3-5H2,1-2H3,(H2,13,14)
InChIKeyLFYOTJVNFHHKFB-UHFFFAOYSA-N
XLogP1.02
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.02
H-Bond Donors ≤ 53
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 N'-hydroxy-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide?
The IUPAC name of N'-hydroxy-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide (CID 83058663) is N'-hydroxy-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide.
What is the SMILES notation for N'-hydroxy-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide?
The canonical SMILES for N'-hydroxy-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide is CC(C)C(NS(=O)(=O)CCCC(F)(F)F)C(N)=NO.
What is the InChIKey of N'-hydroxy-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide?
The InChIKey is LFYOTJVNFHHKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O3S/c1-6(2)7(8(13)14-16)15-19(17,18)5-3-4-9(10,11)12/h6-7,15-16H,3-5H2,1-2H3,(H2,13,14).
What are the key properties of N'-hydroxy-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide?
N'-hydroxy-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide has a molecular weight of 305.32 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide is sourced from PubChem (CID 83058663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).