N'-hydroxy-2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide

C8H16F3N3O3S — CID 83059581

IUPACN'-hydroxy-2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
SMILESCC(C(N)=NO)N(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H16F3N3O3S/c1-6(7(12)13-15)14(2)18(16,17)5-3-4-8(9,10)11/h6,15H,3-5H2,1-2H3,(H2,12,13)
InChIKeyHPFKDVWCELXVFM-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.73
Rot. Bonds6

About N'-hydroxy-2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide

N'-hydroxy-2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide (PubChem CID 83059581) has the molecular formula C8H16F3N3O3S and a molecular weight of 291.30 g/mol. Its IUPAC name is N'-hydroxy-2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
PubChem CID83059581
Molecular FormulaC8H16F3N3O3S
Molecular Weight291.30 g/mol
Exact Mass291.09
IUPAC NameN'-hydroxy-2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
SMILESCC(C(N)=NO)N(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H16F3N3O3S/c1-6(7(12)13-15)14(2)18(16,17)5-3-4-8(9,10)11/h6,15H,3-5H2,1-2H3,(H2,12,13)
InChIKeyHPFKDVWCELXVFM-UHFFFAOYSA-N
XLogP0.73
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.73
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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Related Compounds

2-[difluoromethylsulfonyl(methyl)amino]-N'-hydroxypropanimidamide
CID 76928343
2-[difluoromethylsulfonyl(propan-2-yl)amino]-N'-hydroxyethanimidamide
CID 77038202
2-[cyclopentyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxyethanimidamide
CID 83047158
N'-hydroxy-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide
CID 83057940
2-[Ethyl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide
CID 83057954
N'-hydroxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide
CID 83058109
2-[Propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide
CID 83058548
3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxypropanimidamide
CID 83058662
N'-hydroxy-3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanimidamide
CID 83058663
N'-hydroxy-2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
CID 83058806
2-[Methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
CID 83058822
N'-hydroxy-3-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
CID 83058936

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide?
The IUPAC name of N'-hydroxy-2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide (CID 83059581) is N'-hydroxy-2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide?
The canonical SMILES for N'-hydroxy-2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide is CC(C(N)=NO)N(C)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N'-hydroxy-2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide?
The InChIKey is HPFKDVWCELXVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3O3S/c1-6(7(12)13-15)14(2)18(16,17)5-3-4-8(9,10)11/h6,15H,3-5H2,1-2H3,(H2,12,13).
What are the key properties of N'-hydroxy-2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide?
N'-hydroxy-2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide has a molecular weight of 291.30 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide is sourced from PubChem (CID 83059581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).