3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxypropanimidamide

C9H18F3N3O3S — CID 83058662

IUPAC3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxypropanimidamide
SMILESCCN(CCC(N)=NO)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H18F3N3O3S/c1-2-15(6-4-8(13)14-16)19(17,18)7-3-5-9(10,11)12/h16H,2-7H2,1H3,(H2,13,14)
InChIKeyMBAGFMFSNRJCLS-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.12
Rot. Bonds8

About 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxypropanimidamide

3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxypropanimidamide (PubChem CID 83058662) has the molecular formula C9H18F3N3O3S and a molecular weight of 305.32 g/mol. Its IUPAC name is 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxypropanimidamide
PubChem CID83058662
Molecular FormulaC9H18F3N3O3S
Molecular Weight305.32 g/mol
Exact Mass305.10
IUPAC Name3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxypropanimidamide
SMILESCCN(CCC(N)=NO)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H18F3N3O3S/c1-2-15(6-4-8(13)14-16)19(17,18)7-3-5-9(10,11)12/h16H,2-7H2,1H3,(H2,13,14)
InChIKeyMBAGFMFSNRJCLS-UHFFFAOYSA-N
XLogP1.12
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxypropanimidamide (CID 83058662) is 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxypropanimidamide is CCN(CCC(N)=NO)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxypropanimidamide?
The InChIKey is MBAGFMFSNRJCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O3S/c1-2-15(6-4-8(13)14-16)19(17,18)7-3-5-9(10,11)12/h16H,2-7H2,1H3,(H2,13,14).
What are the key properties of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxypropanimidamide?
3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxypropanimidamide has a molecular weight of 305.32 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 83058662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).