3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide

C9H18F3N3O2S — CID 83058121

IUPAC3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide
SMILES[H]/N=C(\N)C(NS(=O)(=O)CCCC(F)(F)F)C(C)C
InChIInChI=1S/C9H18F3N3O2S/c1-6(2)7(8(13)14)15-18(16,17)5-3-4-9(10,11)12/h6-7,15H,3-5H2,1-2H3,(H3,13,14)
InChIKeyQFSCDQFPROSSME-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.21
Rot. Bonds7

About 3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide

3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide (PubChem CID 83058121) has the molecular formula C9H18F3N3O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is 3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide.

Molecular Properties

Compound Name3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide
PubChem CID83058121
Molecular FormulaC9H18F3N3O2S
Molecular Weight289.32 g/mol
Exact Mass289.11
IUPAC Name3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide
SMILES[H]/N=C(\N)C(NS(=O)(=O)CCCC(F)(F)F)C(C)C
InChIInChI=1S/C9H18F3N3O2S/c1-6(2)7(8(13)14)15-18(16,17)5-3-4-9(10,11)12/h6-7,15H,3-5H2,1-2H3,(H3,13,14)
InChIKeyQFSCDQFPROSSME-UHFFFAOYSA-N
XLogP1.21
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide?
The IUPAC name of 3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide (CID 83058121) is 3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide.
What is the SMILES notation for 3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide?
The canonical SMILES for 3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide is [H]/N=C(\N)C(NS(=O)(=O)CCCC(F)(F)F)C(C)C.
What is the InChIKey of 3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide?
The InChIKey is QFSCDQFPROSSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O2S/c1-6(2)7(8(13)14)15-18(16,17)5-3-4-9(10,11)12/h6-7,15H,3-5H2,1-2H3,(H3,13,14).
What are the key properties of 3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide?
3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide has a molecular weight of 289.32 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide is sourced from PubChem (CID 83058121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).