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

C8H16F3N3O3S — CID 83059863

IUPACN'-hydroxy-2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide
SMILESCC(CNS(=O)(=O)CCCC(F)(F)F)C(N)=NO
InChIInChI=1S/C8H16F3N3O3S/c1-6(7(12)14-15)5-13-18(16,17)4-2-3-8(9,10)11/h6,13,15H,2-5H2,1H3,(H2,12,14)
InChIKeyJKJUSJZDUGGGFM-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.63
Rot. Bonds7

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

N'-hydroxy-2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide (PubChem CID 83059863) has the molecular formula C8H16F3N3O3S and a molecular weight of 291.30 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide
PubChem CID83059863
Molecular FormulaC8H16F3N3O3S
Molecular Weight291.30 g/mol
Exact Mass291.09
IUPAC NameN'-hydroxy-2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide
SMILESCC(CNS(=O)(=O)CCCC(F)(F)F)C(N)=NO
InChIInChI=1S/C8H16F3N3O3S/c1-6(7(12)14-15)5-13-18(16,17)4-2-3-8(9,10)11/h6,13,15H,2-5H2,1H3,(H2,12,14)
InChIKeyJKJUSJZDUGGGFM-UHFFFAOYSA-N
XLogP0.63
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.63
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-2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide?
The IUPAC name of N'-hydroxy-2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide (CID 83059863) is N'-hydroxy-2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide?
The canonical SMILES for N'-hydroxy-2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide is CC(CNS(=O)(=O)CCCC(F)(F)F)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide?
The InChIKey is JKJUSJZDUGGGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3O3S/c1-6(7(12)14-15)5-13-18(16,17)4-2-3-8(9,10)11/h6,13,15H,2-5H2,1H3,(H2,12,14).
What are the key properties of N'-hydroxy-2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide?
N'-hydroxy-2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide has a molecular weight of 291.30 g/mol, XLogP of 0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide is sourced from PubChem (CID 83059863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).