N'-hydroxy-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide

C9H18F3N3O3S — CID 83057940

IUPACN'-hydroxy-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide
SMILESCC(CC(N)=NO)N(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H18F3N3O3S/c1-7(6-8(13)14-16)15(2)19(17,18)5-3-4-9(10,11)12/h7,16H,3-6H2,1-2H3,(H2,13,14)
InChIKeyHSINUCSLVOSOPO-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.12
Rot. Bonds7

About N'-hydroxy-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide

N'-hydroxy-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide (PubChem CID 83057940) has the molecular formula C9H18F3N3O3S and a molecular weight of 305.32 g/mol. Its IUPAC name is N'-hydroxy-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide
PubChem CID83057940
Molecular FormulaC9H18F3N3O3S
Molecular Weight305.32 g/mol
Exact Mass305.10
IUPAC NameN'-hydroxy-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide
SMILESCC(CC(N)=NO)N(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H18F3N3O3S/c1-7(6-8(13)14-16)15(2)19(17,18)5-3-4-9(10,11)12/h7,16H,3-6H2,1-2H3,(H2,13,14)
InChIKeyHSINUCSLVOSOPO-UHFFFAOYSA-N
XLogP1.12
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.12
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

3-[difluoromethylsulfonyl(propan-2-yl)amino]-N'-hydroxypropanimidamide
CID 76911573
3-[difluoromethylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide
CID 76987880
N'-hydroxy-3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
CID 83047155
3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 83058533
3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxypropanimidamide
CID 83058662
N'-hydroxy-2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
CID 83058806
3-[Methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide
CID 83058819
3-(4,4,4-Trifluorobutylsulfonylamino)butanimidamide
CID 83058820
N'-hydroxy-3-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
CID 83058936
3-[cyclopropyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxypropanimidamide
CID 83059113
N'-hydroxy-2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide
CID 83059114
N'-hydroxy-2-[propyl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide
CID 83059425

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide?
The IUPAC name of N'-hydroxy-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide (CID 83057940) is N'-hydroxy-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide.
What is the SMILES notation for N'-hydroxy-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide?
The canonical SMILES for N'-hydroxy-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide is CC(CC(N)=NO)N(C)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N'-hydroxy-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide?
The InChIKey is HSINUCSLVOSOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O3S/c1-7(6-8(13)14-16)15(2)19(17,18)5-3-4-9(10,11)12/h7,16H,3-6H2,1-2H3,(H2,13,14).
What are the key properties of N'-hydroxy-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide?
N'-hydroxy-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide has a molecular weight of 305.32 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanimidamide is sourced from PubChem (CID 83057940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).